From 8e06761ea71889a8f5ba213cfe55244d9ff79b08 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 10 Aug 2023 03:07:31 +0300 Subject: [PATCH 1/9] Added NH2NO2(T) to primaryNS thermo library --- input/thermo/libraries/primaryNS.py | 44 +++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) diff --git a/input/thermo/libraries/primaryNS.py b/input/thermo/libraries/primaryNS.py index 9f483f1cfd..5da462c864 100644 --- a/input/thermo/libraries/primaryNS.py +++ b/input/thermo/libraries/primaryNS.py @@ -3146,3 +3146,47 @@ """, ) +entry( + index=71, + label="NH2NO2(T)", + molecule= + """ + multiplicity 3 + 1 O u1 p2 c0 {4,S} + 2 O u1 p2 c0 {4,S} + 3 N u0 p1 c0 {4,S} {5,S} {6,S} + 4 N u0 p1 c0 {1,S} {2,S} {3,S} + 5 H u0 p0 c0 {3,S} + 6 H u0 p0 c0 {3,S} + """, + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.93159, 0.00472342, 6.65323e-05, -1.66728e-07, 1.24546e-10, 33648, 10.8335], + Tmin=(10, 'K'), Tmax=(452.447, 'K')), + NASAPolynomial(coeffs=[3.87696, 0.0166599, -1.10128e-05, 3.48307e-09, -4.19249e-13, 33535.8, 9.75816], + Tmin=(452.447, 'K'), Tmax=(3000, 'K')), + ], + Tmin=(10, 'K'), + Tmax=(3000, 'K'), + E0=(279.758, 'kJ/mol'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + ), + shortDesc="""""", + longDesc= + """ + CBS-QB3 + Bond corrections: {'N-O': 2, 'H-N': 2, 'N-N': 1} + 1D rotors: + pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 1, max scan energy: 10.84 kJ/mol + + External symmetry: 1, optical isomers: 2 + + Geometry: + N 0.78155200 -0.22032600 0.24201200 + N -0.59021400 0.09619700 0.28452600 + O -1.09581700 0.91055300 -0.60374100 + O -1.39064200 -0.92035400 0.36029700 + H 1.28981900 0.64340200 0.40847200 + H 0.99998500 -0.57200700 -0.69195200 + """, +) From a676f53c9e67275e4f3f2c30eef5289354d5ac91 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 17 May 2023 05:54:12 +0300 Subject: [PATCH 2/9] Corrected two elementary_high_p attributes in the primaryNitrogenLibrary --- input/kinetics/libraries/primaryNitrogenLibrary/reactions.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 49f02e9fbe..6d4d09d324 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -4875,7 +4875,7 @@ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3117.9, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), - elementary_high_p = False, + elementary_high_p = True, shortDesc = u"""[Lin2003d]""", longDesc = u""" @@ -4892,7 +4892,7 @@ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.14e+50, 'cm^6/(mol^2*s)'), n=-12.3, Ea=(5136.9, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), - elementary_high_p = False, + elementary_high_p = True, shortDesc = u"""[Lin2003d]""", longDesc = u""" From eb49c7fd51c1c24e12ddeb94d1bc138e2fed811b Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 13 Jun 2023 10:19:29 +0300 Subject: [PATCH 3/9] General improvements to the primaryNitrogenLibrary --- .../primaryNitrogenLibrary/dictionary.txt | 8 + .../primaryNitrogenLibrary/reactions.py | 234 ++++++++++++++---- 2 files changed, 198 insertions(+), 44 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 65ce0a9e7a..edc29036ac 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -982,3 +982,11 @@ multiplicity 2 2 N u0 p1 c0 {1,D} {4,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} + +NH2OOH +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 6d4d09d324..1fd0e13a7b 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -56,6 +56,7 @@ [Friedrichs2015] N. Faßheber, N. Lamoureux, G. Friedrichs, Phys. Chem. Chem. Phys., 2015, 17, 15876-15886, doi: 10.1039/C5CP01414J [Glarborg2018] P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Progress in Energy and Combustion Science, 2018, 67, 31-68, doi: 10.1016/j.pecs.2018.01.002 [Glarborg2021] P. Glarborg, Ahren W. Jasper, J. Phys. Chem. A, 2021, 125, 7, 2021, 1505-1516, doi: 10.1021/acs.jpca.0c11011 +[Glarborg2022] P. Glarborg, Combustion and Flame, 2022, 112311, doi: 10.1016/j.combustflame.2022.112311 [GlarGim] (RMG's Nitrogen_Glarborg_Gimenez_et_al library) Gimenez Lopeza et al., Proceedings of the Combustion Institute, 2009, 32(1), 367-375, doi: 10.1016/j.proci.2008.06.188 [GlarZha] (RMG's Nitrogen_Glarborg_Zhang_et_al library) Kuiwen Zhang et al. Proceedings of the Combustion Institute, 2013, 34, 617-624, doi: 10.1016/j.proci.2012.06.010 [Goldsmith2019] X. Chen, M.E. Fuller, C.F. Goldsmith, Reaction CHemistry and Engineering, 2019, 4, 323-333, doi: 10.1039/C8RE00201K @@ -81,6 +82,7 @@ [Klemm1990] J.W. Sutherland, P.M. Patterson, R.B. Klemm, J. Phys. Chem., 1990, 94(6), 2471-2475, doi: 10.1021/j100369a049 [Klippenstein2009a] S.J. Klippenstein, L.B. Harding, B. Ruscic, R. Sivaramakrishnan, N.K. Srinivasan, M.-C. Su, J.V. Michael, J. Phys. Chem. A, 2009, 113(38), 10241-10259, doi: 10.1021/jp905454k [Klippenstein2009b] S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 +[Klippenstein2022] S.J. Klippenstein, P. Glarborg, Combustion and Flame, 2022, 236, 111787, doi: 10.1016/j.combustflame.2021.111787 [Lin1990] C-Y. Lin, H-T. Wang, M.C. Lin, C.F. Melius, Int. J. Chem. Kin., 1990, 22(5), 455-482, doi: 10.1002/kin.550220504 [Lin1993] Y. He, C.H. Wu, M.C. Lin, C.F. Melius, in: R. Burn, L.Z. Dumitrescu (Ed.) Shock Waves @ Marseille II (Proceedings Marseille France), 1993, 89-94, doi: 10.1007/978-3-642-78832-1 [Lin1996a] A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f @@ -119,6 +121,7 @@ [Lin2013b] W.-S. Teng, L.V. Moskaleva, H.-L. Chen, M.C. Lin, J. Phys. Chem. A, 2013, 117(28), 5775-5784, doi: 10.1021/jp402903t [Lin2014a] P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 [Lin2014b] P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 +[Luo2019] Y. Shang, J. Shi, H. Ning, R. Zhang, H. Wang, S. Luo, Fuel, 2019, 243, 288-297, doi: 10.1016/j.fuel.2019.01.112 [Marshall2013] S.J. Klippenstein, L.B. Harding, P. Glarborg, Y. Gao, H. Hu, P. Marshall, J. Phys. Chem. A, 2013, 117, 9011-9022, doi: 10.1021/jp4068069 [Marshall2014] I.M. Alecu, P. Marshall, J. Phys. Chem. A, 2014, 118(48), 11405-11416, doi: 10.1021/jp509301t [Miller1992] J.A. Miller, C.F. Melius, Simp. (Int.) Comb., 1992, 24(1), 719-726, doi: 10.1016/S0082-0784(06)80088-3 @@ -137,6 +140,7 @@ [Stagni2020] A. Stagni, C. Cavallotti, O. Herbinet, T. Faravelli, Reaction Chemistry & Engineering, 2020, 5, 696-711, doi: 10.1039/c9re00429g [Staton2019] T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 [Troe1975] K. Glanzer, J. Troe, Berichte der Bunsengesellschaft fur physikalische Chemie, 1975, 79(5), 465-469, doi: 10.1002/bbpc.19750790514 +[Troe1998] D. Fulle, H.F. Hamann, H. Hippler, J. Troe, J. Chem. Phys., 1998, 108, 5391-5397, doi: 10.1063/1.475971 [Varandas2005] P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g [Wang1982] O.I. Smith, S. Tseregounis, S-N. Wang, Int. J. Chem. Kin., 1982, 14(6), 679-697, doi: 10.1002/kin.550140610 [Yamaguchi1999] Y. Yamaguchi, Y. Teng, S. Shimomura, K. Tabata, E. Suzuki, J. Phys. Chem. A, 1999, 103(41), 8272-8278, doi: 10.1021/jp990985a @@ -1948,6 +1952,7 @@ T1=(1e+30, 'K'), efficiencies={'N#N': 1.0, '[Ar]': 0.5, '[O][O]': 0.61, 'N': 2.93}, ), + elementary_high_p=True, shortDesc=u"""[Glarborg2021]""", longDesc= u""" @@ -1961,9 +1966,9 @@ Also available from [Klippenstein2009a]: label = "NH2 + NH2 <=> N2H4", kinetics = Troe( - arrheniusHigh = Arrhenius(A=(9.33e-10, 's^-1'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), + arrheniusHigh = Arrhenius(A=(9.33e-10, 'cm^3/(mol*s)'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - arrheniusLow = Arrhenius(A=(2.7e+10, 'cm^3/(mol*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K') + arrheniusLow = Arrhenius(A=(2.7e+10, 'cm^6/(mol^2*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K') , Tmax=(2500, 'K')), alpha=0.31, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), Table 3, p. 10245, T range: 300-2500 K, calculated at the CCSD(T) and CAS+1+2+QC level @@ -3121,18 +3126,22 @@ entry( index = 169, - label = "NH3 + NO2 <=> NH2 + HONO", + label = "NH2 + HONO <=> NH3 + NO2", degeneracy = 1, + kinetics = Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Glarborg2022]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +Glarborg slightly adjusted the rate by Lin to agree with a rate experiment + +Available in reverse from [Lin1996a] kinetics = MultiArrhenius( arrhenius = [ Arrhenius(A=(2.36e+01, 'cm^3/(mol*s)'), n=3.41, Ea=(22290, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), Arrhenius(A=(1.88e+01, 'cm^3/(mol*s)'), n=3.52, Ea=(32598, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), ], ), - shortDesc = u"""[Lin1996a]""", - longDesc = -u""" -Part of the "Thermal de-NOx" mechanism k2b, k2c on p. 7523-7524 T range: 300-5000 K calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory @@ -3196,24 +3205,25 @@ entry( index = 172, label='NH2 + NO2 <=> N2O + H2O', - kinetics=Arrhenius(A=(2.2e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), + kinetics=Arrhenius(A=(4.3e+17, 'cm^3/(mol*s)'), n=-1.874, Ea=(588, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2018]""", + shortDesc=u"""[Glarborg2022]""", longDesc= -u"""Reaction 67, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach. +u""" +Part of the "Thermal de-NOx" mechanism + +Reaction 67, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach. Rate parameters for the gas-phase reaction is surveyed, based on available information from experiments and high-level of theory. Also was evaluated against experimental data. -Previously taken from [Marshall2013] - -Part of the "Thermal de-NOx" mechanism - k1a 3 on p. 9019 - T range: 300-2000 K - calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory - +UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies, - CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections, - CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections, - and B3LYP/6-311++G(d,p) anharmonic ZPE corrections +Also available from [Marshall2013] +k1a 3 on p. 9019 +T range: 300-2000 K +calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory ++UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies, +CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections, +CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections, +and B3LYP/6-311++G(d,p) anharmonic ZPE corrections """, ) @@ -3224,20 +3234,21 @@ T0=(1, 'K')), shortDesc = u"""[Glarborg2018]""", longDesc = -u"""Reaction 68, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach. +u""" +Part of the "Thermal de-NOx" mechanism + +Reaction 68, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach. Rate parameters for the gas-phase reaction is surveyed, based on available information from experiments and high-level of theory. Also was evaluated against experimental data. -Previously taken from [Marshall2013] - -Part of the "Thermal de-NOx" mechanism - k1a 3 on p. 9019 - T range: 300-2000 K - calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory - +UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies, - CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections, - CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections, - and B3LYP/6-311++G(d,p) anharmonic ZPE corrections +Also available from [Marshall2013] +k1a 3 on p. 9019 +T range: 300-2000 K +calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory ++UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies, +CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections, +CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections, +and B3LYP/6-311++G(d,p) anharmonic ZPE corrections """, ) @@ -3340,11 +3351,16 @@ index = 179, label = "HNO + NO2 <=> HONO + NO", degeneracy = 1, - kinetics = Arrhenius(A=(4.42e+04, 'cm^3/(mol*s)'), n=2.64, Ea=(4042, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), - shortDesc = u"""[Lin1998f]""", + kinetics = Arrhenius(A=(7.847e+02, 'cm^3/(mol*s)'), n=3.1, Ea=(3882, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Luo2019]""", longDesc = u""" Part of the "NO2 decomposition" subset +Based on a shock tube measurement + +Also available from [Lin1998f] + kinetics = Arrhenius(A=(4.42e+04, 'cm^3/(mol*s)'), n=2.64, Ea=(4042, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), T range: 300-5000 K calculations done at the B3LYP/6-311G-(d,p)//B3LYP/6-311G(d,p) level of theory This route produces the cis-HONO, two other routes that produce the trans-HONO product exist, yet their rates are much smaller @@ -4777,11 +4793,16 @@ entry( index = 268, label = 'NH2 + HO2 <=> HNO + H2O', - kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'), - T0=(1, 'K')), - shortDesc = u"""[Glarborg2021]""", + kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-1864, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2022]""", longDesc = u""" +R1b +CASPT2/CBS//CASPT2/cc-pVTZ-F12 + +Also available from [Glarborg2021]: +kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'), T0=(1, 'K')), Reaction 1b, Table 2. Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015]. Estimation by theoretical study of the singlet surface and previews studies of the three important branching reactions. @@ -4790,8 +4811,7 @@ entry( index = 269, label = 'HNO + O2 <=> NO + HO2', - kinetics = Arrhenius(A=(2.0e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(16000, 'cal/mol'), - T0=(1, 'K')), + kinetics = Arrhenius(A=(2.0e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Glarborg2021]""", longDesc = u""" @@ -4830,11 +4850,16 @@ entry( index = 272, label = 'NH2 + HO2 <=> NH3 + O2', - kinetics = Arrhenius (A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), - shortDesc = u"""[Sarathy2022]""", + kinetics = Arrhenius (A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(608, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2022]""", longDesc = u""" +R1a +CASPT2/CBS//CASPT2/cc-pVTZ-F12 + +Also available from [Sarathy2022]: +kinetics = Arrhenius (A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), Table S2, Reaction R4, triplet surface. Optimized and characterized the stationary points of the PESs with the CCSD method (Detailed in Table 1). """, @@ -4843,11 +4868,17 @@ entry( index = 273, label = 'NH2 + HO2 <=> H2NO + OH', - kinetics = Arrhenius(A=(3.489e+03, 'cm^3/(mol*s)'), n=2.639, Ea=(23938, 'cal/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Sarathy2022]""", + kinetics = Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-2838, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Klippenstein2022]""", longDesc = u""" +R1c +CASPT2/CBS//CASPT2/cc-pVTZ-F12 + +Also available from [Sarathy2022]: +kinetics = Arrhenius(A=(3.489e+03, 'cm^3/(mol*s)'), n=2.639, Ea=(23938, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), Table S2, Reaction R5, triplet surface. Optimized and characterized the stationary points of the PESs with the CCSD(T) method (Detailed in Table 1). """, @@ -5496,3 +5527,118 @@ Computed at the ANL1 level of theory """, ) + +entry( + index=320, + label='H2NO + OH <=> HNO + H2O', + kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-922, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2022]""", + longDesc= +u""" +CASPT2/CBS//CASPT2/cc-pVTZ-F12 + +Also available from [Glarborg2022] +Based on an experimental measurement at 298-373 K from https://doi.org/10.1002/kin.550240805 + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0.0, Ea=(-520, 'cal/mol'), + T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(373, 'K')), +""", +) + +entry( + index=321, + label='H2NO + OH <=> NH2OOH', + kinetics=PDepArrhenius( + pressures=([0.1, 1, 10, 100, 300], 'bar'), + arrhenius=[ + Arrhenius(A=(6.07E+24, 'cm^3/(mol*s)'), n=-5.64, Ea=(2715, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.37E+26, 'cm^3/(mol*s)'), n=-5.84, Ea=(2589, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.18E+28, 'cm^3/(mol*s)'), n=-6.07, Ea=(3036, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.98E+29, 'cm^3/(mol*s)'), n=-6.02, Ea=(3835, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.48E+29, 'cm^3/(mol*s)'), n=-5.82, Ea=(4215, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + ]), + shortDesc=u"""[Klippenstein2022]""", + longDesc= +u""" +CASPT2/CBS//CASPT2/cc-pVTZ-F12 +Note that the rate expression at 300 bar may be of limited validity due to the effect of non-binary collisions +""", +) + +entry( + index=322, + label='NO + OH <=> HONO', + kinetics=Troe( + arrheniusHigh=Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0.3, Ea=(0.0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow=Arrhenius(A=(3.4e+23, 'cm^6/(mol^2*s)'), n=-2.5, Ea=(0.0, 'cal/mol'), T0=(1, 'K')), + alpha=0.75, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'), + efficiencies={'[Ar]': 1.1, 'N#N': 2.0, 'N': 4.0}), + shortDesc=u"""[Troe1998]""", + longDesc= +u""" +Fit to experimental measurement +""", +) + +entry( + index=323, + label='HNO + H <=> H2NO', + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(5.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(3250, 'cal/mol'), T0=(1, 'K')), + arrheniusLow=Arrhenius(A=(1.5e+19, 'cm^6/(mol^2*s)'), n=-1.632, Ea=(0.0, 'cal/mol'), T0=(1, 'K'))), + shortDesc=u"""[Glarborg2022]""", + longDesc= +u""" +arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700 +arrheniusLow is based on [DeanBozz2000] +""", +) + +entry( + index=324, + label='H2NO + NH2 <=> NH3 + HNO', + kinetics=Arrhenius(A=(1.8e+06, 'cm^3/(mol*s)'), n=1.94, Ea=(-580, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(373, 'K')), + shortDesc=u"""[DeanBozz2000]""", + longDesc= +u""" +This is the recommended rate in [Glarborg2022] +""", +) + +entry( + index=325, + label='H2NO + NO2 <=> HNO + HONO', + kinetics=Arrhenius(A=(8.0e+11, 'cm^3/(mol*s)'), n=0.0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2022]""", + longDesc= +u""" +est. +""", +) + +entry( + index=326, + label="NO + H <=> HNO", + degeneracy=1, + elementary_high_p=True, + kinetics=Troe( + arrheniusHigh=Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.41, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow=Arrhenius(A=(2.4e+14, 'cm^6/(mol^2*s)'), n=0.206, Ea=(-1550, 'cal/mol'), T0=(1, 'K')), + alpha=0.82, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'), efficiencies={'N#N': 1.6}), + shortDesc=u"""[Glarborg2022]""", + longDesc= +u""" +Recommended rate by Glarborg2022 (also by the NOx2018 library) +based on: https://doi.org/10.1002/kin.10137 +""", +) + +entry( + index=327, + label='NO2 + H <=> NO + OH', + kinetics=Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(362, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2022]""", + longDesc= +u""" +Recommended by Glarborg2022 (also by the NOx2018 library) +""", +) From 457fb1adb16f22b4e0dd4c7763453b31e9f71a58 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 24 May 2023 13:28:57 +0300 Subject: [PATCH 4/9] Added Klippenstein2022 HO2 + HO2 reactions to the primaryH2O2 library --- .../libraries/primaryH2O2/reactions.py | 86 +++++++++---------- 1 file changed, 39 insertions(+), 47 deletions(-) diff --git a/input/kinetics/libraries/primaryH2O2/reactions.py b/input/kinetics/libraries/primaryH2O2/reactions.py index d647fd7df3..b23e29b37a 100644 --- a/input/kinetics/libraries/primaryH2O2/reactions.py +++ b/input/kinetics/libraries/primaryH2O2/reactions.py @@ -8,7 +8,10 @@ [Konnov2015] A.A. Konnov, "On the role of excited species in hydrogen combustion", Combustion and Flame 2015, 162, 3755-3772, DOI: 10.1016/j.combustflame.2015.07.014 [Konnov2019] A.A. Konnov, "Yet another kinetic mechanism for hydrogen combustion", Combustion and Flame 2019, -203, 14-22, DOI: 10.1016/j.combustflame.2019.01.032 +203, 14-22, DOI: 10.1016/j.combustflame.2019.01.032 +[Klippenstein2022] S.J. Klippenstein, R. Sivaramakrishnan, U. Burke, K.P. Somers, H.J. Curran, L. Cai, H. Pitsch, +M. Pelucchi, T. Faravelli, P. Glarborg, "HO2 + HO2: High level theory and the role of singlet channels", +Combustion and Flame 2022, 243, 111975, DOI: 10.1016/j.combustflame.2021.111975 """ entry( @@ -224,20 +227,16 @@ ) entry( - index = 23, - label = "H2O2 <=> OH + OH", - kinetics = Troe( - arrheniusHigh=Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48750, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(1500, 'K')), - arrheniusLow=Arrhenius(A=(2.49e+24, 'cm^3/(mol*s)'), n=-2.3, Ea=(48750, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(1500, 'K')), - alpha=0.42, - T3=(1e+30, 'K'), - T1=(1e+30, 'K'), + index=23, + label="H2O2 <=> OH + OH", + kinetics=Troe( + arrheniusHigh=Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48750, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1500, 'K')), + arrheniusLow=Arrhenius(A=(2.49e+24, 'cm^3/(mol*s)'), n=-2.3, Ea=(48750, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1500, 'K')), + alpha=0.42, T3=(1e+30, 'K'), T1=(1e+30, 'K'), efficiencies={'N#N': 1.5, 'O': 7.5, 'OO': 7.7, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2, '[C-]#[O+]': 2.8, 'O=C=O': 1.6, }), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 6""", + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 6""", ) entry( @@ -322,28 +321,13 @@ entry( index = 33, label = "HO2 + HO2 <=> H2O2 + O2", - duplicate = True, - kinetics = MultiArrhenius( - arrhenius=[Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=0, Ea=(11040, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(1250, 'K')), - Arrhenius(A=(1.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1409, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(1250, 'K'))]), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 16.""", -) - -entry( - index = 34, - label = "HO2 + HO2 <=> H2O2 + O2", - duplicate = True, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.84e+14, 'cm^6/(mol^2*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K'))), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X6""", + kinetics = Arrhenius(A=(1.93E-02, 'cm^3/(mol*s)'), n=4.12, Ea=(-9857, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Klippenstein2022]""", + longDesc = u"""CASPT2""", ) entry( - index = 35, + index = 34, label = "HO2 + HO2 <=> H2O + O3", kinetics = Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Konnov2015]""", @@ -351,7 +335,7 @@ ) entry( - index = 36, + index = 35, label = "O2 + O <=> O3", kinetics = ThirdBody( arrheniusLow=Arrhenius(A=(6.53e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'), @@ -362,7 +346,7 @@ ) entry( - index = 37, + index = 36, label = "O2 + O + Ar <=> O3 + Ar", kinetics = MultiArrhenius( arrhenius=[Arrhenius(A=(4.29e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'), @@ -374,7 +358,7 @@ ) entry( - index = 38, + index = 37, label = "O2 + O + He <=> O3 + He", kinetics = MultiArrhenius( arrhenius=[Arrhenius(A=(4.29e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'), @@ -388,7 +372,7 @@ ) entry( - index = 39, + index = 38, label = "O3 + O <=> O2 + O2", kinetics = Arrhenius( A=(4.82e+12, 'cm^3/(mol*s)'), n=0, Ea=(4094, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(400, 'K')), @@ -397,7 +381,7 @@ ) entry( - index = 40, + index = 39, label = "O3 + H <=> OH + O2", kinetics = Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(934, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(430, 'K')), @@ -406,7 +390,7 @@ ) entry( - index = 41, + index = 40, label = "O3 + H <=> O + HO2 ", kinetics = Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Konnov2015]""", @@ -415,7 +399,7 @@ ) entry( - index = 42, + index = 43, label = "O3 + OH <=> HO2 + O2", kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(1870, 'cal/mol'), T0=(1, 'K'), Tmin=(220, 'K'), Tmax=(450, 'K')), @@ -423,7 +407,7 @@ longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 37""", ) entry( - index = 43, + index = 44, label = "O3 + HO2 <=> OH + O2 + O2", kinetics = Arrhenius(A=(5.85e-4, 'cm^3/(mol*s)'), n=4.57, Ea=(-1377, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(340, 'K')), @@ -432,7 +416,7 @@ ) entry( - index = 44, + index = 45, label = "O3 + H2 <=> OH + HO2", kinetics = Arrhenius(A=(6e+10, 'cm^3/(mol*s)'), n=0, Ea=(20000, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Konnov2015]""", @@ -440,7 +424,7 @@ ) entry( - index = 45, + index = 46, label = "H2 + O2 <=> OH + OH", kinetics = Arrhenius(A=(2.04e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(69155, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Konnov2015]""", @@ -448,7 +432,7 @@ ) entry( - index = 46, + index = 47, label = "H2 + O2 <=> O + H2O", kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(69545, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Konnov2015]""", @@ -456,7 +440,7 @@ ) entry( - index = 47, + index = 48, label = "H2 + O2 + O2 <=> HO2 + HO2", kinetics = Arrhenius(A=(2e+17, 'cm^6/(mol^2*s)'), n=0, Ea=(25830, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Konnov2015]""", @@ -464,7 +448,7 @@ ) entry( - index = 48, + index = 49, label = "O + OH <=> HO2", kinetics = ThirdBody( arrheniusLow=Arrhenius(A=(1e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'))), @@ -473,7 +457,7 @@ ) entry( - index = 49, + index = 50, label = "HO2 + H <=> H2O2", kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(6.0E+14, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0 = (1, 'K'))), @@ -483,9 +467,17 @@ ) entry( - index = 50, + index = 51, label = "H2O2 + O <=> H2O + O2", kinetics = Arrhenius(A=(8.43E+11, 'cm^3/(mol*s)'), n=0.00, Ea=(3.970E+03, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)""", longDesc = u"""Added from the BurkeH2O2 library Reaction X5 in Burke at el. (Table III), Upper limit""", ) + +entry( + index = 52, + label = "HO2 + HO2 <=> O2 + OH + OH", + kinetics = Arrhenius(A=(6.41E17, 'cm^3/(mol*s)'), n=-1.54, Ea=(16971, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Klippenstein2022]""", + longDesc = u"""CASPT2""", +) From 8f6bfdad3919b601af1a99d18689ca90939beb7a Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 20 Jul 2024 22:28:15 +0300 Subject: [PATCH 5/9] Minor: Format changes and citation fixes in primaryH2O2 --- .../libraries/primaryH2O2/reactions.py | 631 +++++++++--------- 1 file changed, 332 insertions(+), 299 deletions(-) diff --git a/input/kinetics/libraries/primaryH2O2/reactions.py b/input/kinetics/libraries/primaryH2O2/reactions.py index b23e29b37a..4a7ba66798 100644 --- a/input/kinetics/libraries/primaryH2O2/reactions.py +++ b/input/kinetics/libraries/primaryH2O2/reactions.py @@ -5,225 +5,238 @@ shortDesc = u"primaryH2O2" longDesc = u""" Based on: +[Baulch2005] D.L. Baulch, C.T. Bowman, C.J. Cobos, R.A. Cox, Th. Just, J.A. Kerr, M.J. Pilling, D. Stocker, J. Troe, + W. Tsang, R.W. Walker, J. Warnatz, J. Phys. Chem. Ref. Data, 2005, 34, 757-1397, doi: 10.1063/1.1748524 +[Hosein2007] M.S. Hosein, S. Vahid, Bull. Chem. Soc. Jpn., 2007, 80(10), 1901-1913, doi: 10.1246/bcsj.80.1901 +[Klippenstein2022] S.J. Klippenstein, R. Sivaramakrishnan, U. Burke, K.P. Somers, H.J. Curran, L. Cai, H. Pitsch, + M. Pelucchi, T. Faravelli, P. Glarborg, "HO2 + HO2: High level theory and the role of singlet channels", + Combustion and Flame 2022, 243, 111975, doi: 10.1016/j.combustflame.2021.111975 [Konnov2015] A.A. Konnov, "On the role of excited species in hydrogen combustion", Combustion and Flame 2015, -162, 3755-3772, DOI: 10.1016/j.combustflame.2015.07.014 + 162, 3755-3772, doi: 10.1016/j.combustflame.2015.07.014 [Konnov2019] A.A. Konnov, "Yet another kinetic mechanism for hydrogen combustion", Combustion and Flame 2019, -203, 14-22, DOI: 10.1016/j.combustflame.2019.01.032 -[Klippenstein2022] S.J. Klippenstein, R. Sivaramakrishnan, U. Burke, K.P. Somers, H.J. Curran, L. Cai, H. Pitsch, -M. Pelucchi, T. Faravelli, P. Glarborg, "HO2 + HO2: High level theory and the role of singlet channels", -Combustion and Flame 2022, 243, 111975, DOI: 10.1016/j.combustflame.2021.111975 + 203, 14-22, doi: 10.1016/j.combustflame.2019.01.032 +[Tsang1986] W. Tsang, R.F. Hampson, "Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds", + Journal of Physical and Chemical Reference Data, 1986, 15, 1087–1279, doi: 10.1063/1.555759 """ entry( - index = 1, - label = "H + H <=> H2", - kinetics = ThirdBody( + index=1, + label="H + H <=> H2", + kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(77, 'K'), Tmax=(5000, 'K')), efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, '[O][O]': 0.0, 'O': 14.3}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""", + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 1a""", ) entry( - index = 2, - label = "H + H + O2 <=> H2 + O2", - kinetics = Arrhenius(A=(8.80e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), - Tmax=(3000, 'K')), - shortDesc = u"""[Konnov2019]""", - longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 1""", + index=2, + label="H + H + O2 <=> H2 + O2", + kinetics=Arrhenius(A=(8.80e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), + Tmax=(3000, 'K')), + shortDesc=u"""[Konnov2019]""", + longDesc=u"""Table 1, Reaction 1""", ) entry( - index = 3, - label = "H2 + Ar <=> H + H + Ar", - kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), - shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", + index=3, + label="H2 + Ar <=> H + H + Ar", + kinetics=Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Tsang1986]""", ) entry( - index = 4, - label = "H2 + He <=> H + H + He", - kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')), - shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", + index=4, + label="H2 + He <=> H + H + He", + kinetics=Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Tsang1986]""", ) entry( - index = 5, - label = "H + H + H2 <=> H2 + H2", - kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(50, 'K'), Tmax=(5000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""", + index=5, + label="H + H + H2 <=> H2 + H2", + kinetics=Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'), + Tmin=(50, 'K'), Tmax=(5000, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 1b""", ) entry( - index = 6, - label = "H + H + N2 <=> H2 + N2", - kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(77, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""", + index=6, + label="H + H + N2 <=> H2 + N2", + kinetics=Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'), + Tmin=(77, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""", ) entry( - index = 7, - label = "H + H + H <=> H2 + H", - kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'), - Tmax=(5000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""", + index=7, + label="H + H + H <=> H2 + H", + kinetics=Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'), + Tmax=(5000, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 1d""", ) entry( - index = 8, - label = "H + O2 + H <=> OH + OH", - kinetics = Arrhenius(A=(4.00e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), - Tmax=(3000, 'K')), - shortDesc = u"""[Konnov2019]""", - longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 2""", + index=8, + label="H + O2 + H <=> OH + OH", + kinetics=Arrhenius(A=(4.00e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), + Tmax=(3000, 'K')), + shortDesc=u"""[Konnov2019]""", + longDesc=u"""Table 1, Reaction 2""", ) entry( - index = 9, - label = "O + H <=> OH", - kinetics = ThirdBody( + index=9, + label="O + H <=> OH", + kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'), - Tmax=(3700, 'K')), - efficiencies={'O': 5.0, '[H][H]': 2.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75, '[O][O]': 0.0}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3 - The efficiency for H2O was taken from Konnov 2015, other collider efficiencies were taken from Curran 10.1016/j.combustflame.2015.09.014 - Note that in the Curran library th efficiency for O2 was 12, her for consistency we remain with - the Konnov recommendation of collision efficiency for O2 of 5. - """, + Tmax=(3700, 'K')), + efficiencies={'O': 5.0, '[H][H]': 2.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75, + '[O][O]': 0.0}), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" +Table 1, Reaction 3 +The efficiency for H2O was taken from Konnov 2015, other collider efficiencies were taken from Curran 10.1016/j.combustflame.2015.09.014 +Note that in the Curran library th efficiency for O2 was 12, her for consistency we remain with +the Konnov recommendation of collision efficiency for O2 of 5. +""", ) entry( - index = 10, - label = "H + O + O2 <=> OH + O2", - kinetics = Arrhenius(A=(7.35e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), - Tmax=(3000, 'K')), - shortDesc = u"""[Konnov2019]""", - longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 3""", + index=10, + label="H + O + O2 <=> OH + O2", + kinetics=Arrhenius(A=(7.35e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), + Tmax=(3000, 'K')), + shortDesc=u"""[Konnov2019]""", + longDesc=u"""Table 1, Reaction 3""", ) entry( - index = 11, - label = "H2O <=> H + OH", - kinetics = ThirdBody( - arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(3400, 'K')), + index=11, + label="H2O <=> H + OH", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3400, 'K')), efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 0.0, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a - Note that in Konnov2015 the collision efficiency for O2 was 1.5, but Konnov2019 updated the rate - for the specific collider (see reaction index 13). THerefore, an efficiency of 0 was given here for O2.""", -) - -entry( - index = 12, - label = "H2O + H2O <=> H + OH + H2O", - kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), - Tmax=(3400, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b - Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""", + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 4a +Note that in Konnov2015 the collision efficiency for O2 was 1.5, but Konnov2019 updated the rate +for the specific collider (see reaction index 13). THerefore, an efficiency of 0 was given here for O2. +""", ) entry( - index = 13, - label = "H + OH + O2 <=> H2O + O2", - kinetics = Arrhenius(A=(2.56e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), - Tmax=(3000, 'K')), - shortDesc = u"""[Konnov2019]""", - longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 4""", + index=12, + label="H2O + H2O <=> H + OH + H2O", + kinetics=Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), + Tmax=(3400, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" +Table 1, Reaction 4b +Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006) +""", ) entry( - index = 14, - label = "H + O2 <=> HO2", - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)', '*|/', 1.2), n=0.44, Ea=(0, 'cal/mol'), Tmin=(300, 'K'), - Tmax=(2000, 'K')), - arrheniusLow = Arrhenius(A=(1.225e+19, 'cm^6/(mol^2*s)', '*|/', 1.2), n=-1.2, Ea=(0.0, 'cal/mol'), - Tmin=(1000, 'K'), Tmax=(1430, 'K')), T3=(1752, 'K'), T1=(1e-10, 'K'), T2=(1e+30, 'K'), - efficiencies = {'[H][H]': 1.5, 'O=C=O': 3.61, '[He]': 0.57, '[Ar]': 0.72, 'O': 16.6},), - shortDesc = u"""[Konnov2019]""", - longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 6 - The value of T3 was calculated with the first factor of the Lindemann model and an Fcent - value of 0.5 specified in the Konnov 2019 paper.""", + index=13, + label="H + OH + O2 <=> H2O + O2", + kinetics=Arrhenius(A=(2.56e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'), + Tmax=(3000, 'K')), + shortDesc=u"""[Konnov2019]""", + longDesc=u"""Table 1, Reaction 4""", ) entry( - index = 15, - label = "H + O2 <=> OH + O", - kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K'), Tmin=(1100, 'K'), - Tmax=(3370, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 8 - Originally based on Hong et al., Proc. Comb. Inst. 33:309-316 (2011)""", + index=14, + label="H + O2 <=> HO2", + kinetics=Troe( + arrheniusHigh=Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)', '*|/', 1.2), n=0.44, Ea=(0, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow=Arrhenius(A=(1.225e+19, 'cm^6/(mol^2*s)', '*|/', 1.2), n=-1.2, Ea=(0.0, 'cal/mol'), Tmin=(1000, 'K'), Tmax=(1430, 'K')), + T1=(1e-10, 'K'), T2=(1e+30, 'K'), T3=(1752, 'K'), + efficiencies={'[H][H]': 1.5, 'O=C=O': 3.61, '[He]': 0.57, '[Ar]': 0.72, 'O': 16.6}, ), + shortDesc=u"""[Konnov2019]""", + longDesc=u""" +Table 1, Reaction 6 +The value of T3 was calculated with the first factor of the Lindemann model and an Fcent +value of 0.5 specified in the Konnov 2019 paper. +""", +) + +entry( + index=15, + label="H + O2 <=> OH + O", + kinetics=Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K'), Tmin=(1100, 'K'), + Tmax=(3370, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" +Table 1, Reaction 8 +Originally based on Hong et al., Proc. Comb. Inst. 33:309-316 (2011) +""", ) entry( - index = 16, - label = "OH + OH <=> H2O + O", - kinetics = Arrhenius(A=(2.668e+06,'cm^3/(mol*s)', '*|/', 1.4), n=1.82, Ea=(-1647, 'cal/mol'), T0=(1, 'K'), - Tmin=(200, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Konnov2019]""", - longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 5""", + index=16, + label="OH + OH <=> H2O + O", + kinetics=Arrhenius(A=(2.668e+06, 'cm^3/(mol*s)', '*|/', 1.4), n=1.82, Ea=(-1647, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Konnov2019]""", + longDesc=u"""Table 1, Reaction 5""", ) entry( - index = 17, - label = "OH + HO2 <=> H2O + O2", - kinetics = Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea = (2180, 'cal/mol'), Tmin=(200, 'K'), - Tmax=(2500, 'K')), - shortDesc = u"""[Konnov2019]""", - longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 7""", + index=17, + label="OH + HO2 <=> H2O + O2", + kinetics=Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea=(2180, 'cal/mol'), Tmin=(200, 'K'), + Tmax=(2500, 'K')), + shortDesc=u"""[Konnov2019]""", + longDesc=u"""Table 1, Reaction 7""", ) entry( - index = 18, - label = "O + O <=> O2", - kinetics = ThirdBody( + index=18, + label="O + O <=> O2", + kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), - Tmax=(5000, 'K')), + Tmax=(5000, 'K')), efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 2.0, '[N]=O': 2.0, '[N]': 2.0, 'O': 5.0, '[O-][O+]=O': 8.0, '[O]': 28.8, '[O][O]': 8.0}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 2""", + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 2""", ) entry( - index = 19, - label = "O + O + Ar <=> O2 + Ar", - kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), - shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", + index=19, + label="O + O + Ar <=> O2 + Ar", + kinetics=Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Tsang1986]""", ) entry( - index = 20, - label = "O + O + He <=> O2 + He", - kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')), - shortDesc = u"""Tsang and Hampson J. Phys. Chem. Ref. Data, 15:1087 (1986)""", + index=20, + label="O + O + He <=> O2 + He", + kinetics=Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Tsang1986]""", ) entry( - index = 21, - label = "H2O + O <=> H + HO2", - kinetics = Arrhenius(A=(2.2e+08, 'cm^3/(mol*s)'), n=2, Ea=(61600, 'cal/mol'), T0=(1, 'K'), Tmin=(1500, 'K'), - Tmax=(4000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 13""", + index=21, + label="H2O + O <=> H + HO2", + kinetics=Arrhenius(A=(2.2e+08, 'cm^3/(mol*s)'), n=2, Ea=(61600, 'cal/mol'), T0=(1, 'K'), Tmin=(1500, 'K'), + Tmax=(4000, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 13""", ) entry( - index = 22, - label = "H2O + OH <=> H2 + HO2", - kinetics = Arrhenius(A=(7.9e+09, 'cm^3/(mol*s)'), n=0.43, Ea=(71700, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X22""", + index=22, + label="H2O + OH <=> H2 + HO2", + kinetics=Arrhenius(A=(7.9e+09, 'cm^3/(mol*s)'), n=0.43, Ea=(71700, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 2, Reaction X22""", ) entry( @@ -240,244 +253,264 @@ ) entry( - index = 24, - label = "H2O2 + H <=> HO2 + H2", - kinetics = Arrhenius(A=(5.02e+06, 'cm^3/(mol*s)'), n=2.07, Ea=(4300, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 17""", + index=24, + label="H2O2 + H <=> HO2 + H2", + kinetics=Arrhenius(A=(5.02e+06, 'cm^3/(mol*s)'), n=2.07, Ea=(4300, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 17""", ) entry( - index = 25, - label = "H2O2 + H <=> H2O + OH", - kinetics = Arrhenius(A=(2.03e+07, 'cm^3/(mol*s)'), n=2.02, Ea=(2620, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 18""", + index=25, + label="H2O2 + H <=> H2O + OH", + kinetics=Arrhenius(A=(2.03e+07, 'cm^3/(mol*s)'), n=2.02, Ea=(2620, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 18""", ) entry( - index = 26, - label = "H2O2 + O <=> HO2 + OH", - kinetics = Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 19 - Originally from Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""", + index=26, + label="H2O2 + O <=> HO2 + OH", + kinetics=Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" +Table 1, Reaction 19 +Originally from Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) +""", ) entry( - index = 27, - label = "H2O2 + OH <=> HO2 + H2O", - kinetics = MultiArrhenius( + index=27, + label="H2O2 + OH <=> HO2 + H2O", + kinetics=MultiArrhenius( arrhenius=[Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), Tmin=(280, 'K'), Tmax=(1640, 'K')), Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7269, 'cal/mol'), T0=(1, 'K'))]), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 20 - Originally from Hong et al., J. Phys. Chem. A, 114:5718 (2010)""", + shortDesc=u"""[Konnov2015]""", + longDesc=u""" +Table 1, Reaction 20 +Originally from Hong et al., J. Phys. Chem. A, 114:5718 (2010) +""", ) entry( - index = 28, - label = "O + H2 <=> OH + H", - kinetics = Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6292, 'cal/mol'), Tmin=(297, 'K'), Tmax=(2495, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 7""", + index=28, + label="O + H2 <=> OH + H", + kinetics=Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6292, 'cal/mol'), Tmin=(297, 'K'), Tmax=(2495, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 7""", ) entry( - index = 29, - label = "H2 + OH <=> H2O + H", - kinetics = Arrhenius(A=(2.14e+08, 'cm^3/(mol*s)'), n=1.52, Ea=(3450, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 9 - Originally based on Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)""", + index=29, + label="H2 + OH <=> H2O + H", + kinetics=Arrhenius(A=(2.14e+08, 'cm^3/(mol*s)'), n=1.52, Ea=(3450, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" + Table 1, Reaction 9 + Originally based on Michael and Sutherland, J. Phys. Chem. 92:3853 (1988) + """, ) entry( - index = 30, - label = "HO2 + O <=> OH + O2", - kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-723.9, 'cal/mol'), Tmin=(150, 'K'), Tmax=(1600, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 11 - Originally taken from Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002)""", + index=30, + label="HO2 + O <=> OH + O2", + kinetics=Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-723.9, 'cal/mol'), Tmin=(150, 'K'), Tmax=(1600, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" + Table 1, Reaction 11 + Originally taken from Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002) + """, ) entry( - index = 31, - label = "H + HO2 <=> OH + OH", - kinetics = Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), Tmin=(300, 'K'), Tmax=(1000, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 12 - Originally taken by Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999)""", + index=31, + label="H + HO2 <=> OH + OH", + kinetics=Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" + Table 1, Reaction 12 + Originally taken by Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999) + """, ) entry( - index = 32, - label = "H2 + O2 <=> H + HO2", - kinetics = Arrhenius(A=(740000, 'cm^3/(mol*s)'), n=2.43, Ea=(53500, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2300, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 14""", + index=32, + label="H2 + O2 <=> H + HO2", + kinetics=Arrhenius(A=(740000, 'cm^3/(mol*s)'), n=2.43, Ea=(53500, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2300, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 14""", ) entry( - index = 33, - label = "HO2 + HO2 <=> H2O2 + O2", - kinetics = Arrhenius(A=(1.93E-02, 'cm^3/(mol*s)'), n=4.12, Ea=(-9857, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Klippenstein2022]""", - longDesc = u"""CASPT2""", + index=33, + label="HO2 + HO2 <=> H2O2 + O2", + kinetics=Arrhenius(A=(1.93E-02, 'cm^3/(mol*s)'), n=4.12, Ea=(-9857, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Klippenstein2022]""", + longDesc=u"""CASPT2""", ) entry( - index = 34, - label = "HO2 + HO2 <=> H2O + O3", - kinetics = Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X4""", + index=34, + label="HO2 + HO2 <=> H2O + O3", + kinetics=Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 2, Reaction X4""", ) entry( - index = 35, - label = "O2 + O <=> O3", - kinetics = ThirdBody( + index=35, + label="O2 + O <=> O3", + kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(6.53e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(100, 'K'), Tmax=(1000, 'K')), efficiencies={'[Ar]': 0.0, '[He]': 0.0, '[O-][O+]=O': 2.5, '[O]': 4.0, '[O][O]': 0.95}), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 21b""", + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 21b""", ) entry( - index = 36, - label = "O2 + O + Ar <=> O3 + Ar", - kinetics = MultiArrhenius( + index=36, + label="O2 + O + Ar <=> O3 + Ar", + kinetics=MultiArrhenius( arrhenius=[Arrhenius(A=(4.29e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(80, 'K'), Tmax=(1500, 'K')), + Tmin=(80, 'K'), Tmax=(1500, 'K')), Arrhenius(A=(5.1e+21, 'cm^6/(mol^2*s)'), n=-3.2, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(80, 'K'), Tmax=(1500, 'K'))]), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 21a""", + Tmin=(80, 'K'), Tmax=(1500, 'K'))]), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 21a""", ) entry( - index = 37, - label = "O2 + O + He <=> O3 + He", - kinetics = MultiArrhenius( + index=37, + label="O2 + O + He <=> O3 + He", + kinetics=MultiArrhenius( arrhenius=[Arrhenius(A=(4.29e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(80, 'K'), Tmax=(1500, 'K')), + Tmin=(80, 'K'), Tmax=(1500, 'K')), Arrhenius(A=(5.1e+21, 'cm^6/(mol^2*s)'), n=-3.2, Ea=(0, 'cal/mol'), T0=(1, 'K'), - Tmin=(80, 'K'), Tmax=(1500, 'K'))]), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Duplicated reaction of Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, - Reaction 21a using He as a collider instead of Ar since it is expected to behave similarly as Ar in terms - of energy transfer.""", + Tmin=(80, 'K'), Tmax=(1500, 'K'))]), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" +Duplicated reaction of Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, +Reaction 21a using He as a collider instead of Ar since it is expected to behave similarly as Ar in terms +of energy transfer. +""", ) entry( - index = 38, - label = "O3 + O <=> O2 + O2", - kinetics = Arrhenius( A=(4.82e+12, 'cm^3/(mol*s)'), n=0, Ea=(4094, 'cal/mol'), T0=(1, 'K'), - Tmin=(200, 'K'), Tmax=(400, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 22a""", + index=38, + label="O3 + O <=> O2 + O2", + kinetics=Arrhenius(A=(4.82e+12, 'cm^3/(mol*s)'), n=0, Ea=(4094, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(400, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 22a""", ) entry( - index = 39, - label = "O3 + H <=> OH + O2", - kinetics = Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(934, 'cal/mol'), T0=(1, 'K'), - Tmin=(200, 'K'), Tmax=(430, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 36""", + index=39, + label="O3 + H <=> OH + O2", + kinetics=Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(934, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(430, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 36""", ) entry( - index = 40, - label = "O3 + H <=> O + HO2 ", - kinetics = Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X15 - Data wasn't available from konnov 2015.""", + index=40, + label="O3 + H <=> O + HO2", + kinetics=Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u""" + Table 2, Reaction X15 + No data was given, the rate is very low. + """, ) entry( - index = 43, - label = "O3 + OH <=> HO2 + O2", - kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(1870, 'cal/mol'), T0=(1, 'K'), - Tmin=(220, 'K'), Tmax=(450, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 37""", + index=41, + label="O3 + OH <=> HO2 + O2", + kinetics=Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(1870, 'cal/mol'), T0=(1, 'K'), + Tmin=(220, 'K'), Tmax=(450, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 37""", ) entry( - index = 44, - label = "O3 + HO2 <=> OH + O2 + O2", - kinetics = Arrhenius(A=(5.85e-4, 'cm^3/(mol*s)'), n=4.57, Ea=(-1377, 'cal/mol'), T0=(1, 'K'), - Tmin=(250, 'K'), Tmax=(340, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 38""", + index=42, + label="O3 + HO2 <=> OH + O2 + O2", + kinetics=Arrhenius(A=(5.85e-4, 'cm^3/(mol*s)'), n=4.57, Ea=(-1377, 'cal/mol'), T0=(1, 'K'), + Tmin=(250, 'K'), Tmax=(340, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 1, Reaction 38""", ) entry( - index = 45, - label = "O3 + H2 <=> OH + HO2", - kinetics = Arrhenius(A=(6e+10, 'cm^3/(mol*s)'), n=0, Ea=(20000, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X18""", + index=43, + label="O3 + H2 <=> OH + HO2", + kinetics=Arrhenius(A=(6e+10, 'cm^3/(mol*s)'), n=0, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 2, Reaction X18""", ) entry( - index = 46, - label = "H2 + O2 <=> OH + OH", - kinetics = Arrhenius(A=(2.04e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(69155, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X1""", + index=44, + label="H2 + O2 <=> OH + OH", + kinetics=Arrhenius(A=(2.04e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(69155, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 2, Reaction X1""", ) entry( - index = 47, - label = "H2 + O2 <=> O + H2O", - kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(69545, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X2""", + index=45, + label="H2 + O2 <=> O + H2O", + kinetics=Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(69545, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 2, Reaction X2""", ) entry( - index = 48, - label = "H2 + O2 + O2 <=> HO2 + HO2", - kinetics = Arrhenius(A=(2e+17, 'cm^6/(mol^2*s)'), n=0, Ea=(25830, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X3""", + index=46, + label="H2 + O2 + O2 <=> HO2 + HO2", + kinetics=Arrhenius(A=(2e+17, 'cm^6/(mol^2*s)'), n=0, Ea=(25830, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 2, Reaction X3""", ) entry( - index = 49, - label = "O + OH <=> HO2", - kinetics = ThirdBody( + index=47, + label="O + OH <=> HO2", + kinetics=ThirdBody( arrheniusLow=Arrhenius(A=(1e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'))), - shortDesc = u"""[Konnov2015]""", - longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X13""", + shortDesc=u"""[Konnov2015]""", + longDesc=u"""Table 2, Reaction X13""", ) entry( - index = 50, - label = "HO2 + H <=> H2O2", - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(6.0E+14, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0 = (1, 'K'))), - shortDesc = u"""Mousavipour et al., Bull. Chem. Soc. Jpn., 80:1901 (2007)""", - longDesc = u"""Taken BurkeH2O2 library Reaction X2 in Burke at el. (Table III), p. 1909 in Mousavipour et al. - Declared 'negligible' by Burke at el. We want to teach RMG that this reaction matters.""", + index=48, + label="HO2 + H <=> H2O2", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(6.0E+14, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0=(1, 'K'))), + shortDesc=u"""[Hosein2007]""", + longDesc = u""" +Reaction X2 in Burke at el. (Table III), +p. 1909 in Hosein2007 +Declared 'negligible' by Burke at el. +The original rate Arrhenius(A=(7.20E+09, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0 = (1, 'K')) was +multiplied by the inverse of ~1.2E-05 mol cm^-3 which is the density of an ideal gas at 1000 K, +so that a ThirdBody kinetics format could be written here +""", ) entry( - index = 51, - label = "H2O2 + O <=> H2O + O2", - kinetics = Arrhenius(A=(8.43E+11, 'cm^3/(mol*s)'), n=0.00, Ea=(3.970E+03, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)""", - longDesc = u"""Added from the BurkeH2O2 library Reaction X5 in Burke at el. (Table III), Upper limit""", + index=49, + label="H2O2 + O <=> H2O + O2", + kinetics=Arrhenius(A=(8.43E+11, 'cm^3/(mol*s)'), n=0.00, Ea=(3.970E+03, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Baulch2005]""", + longDesc=u"""Added from the BurkeH2O2 library Reaction X5 in Burke at el. (Table III), Upper limit""", ) entry( - index = 52, - label = "HO2 + HO2 <=> O2 + OH + OH", - kinetics = Arrhenius(A=(6.41E17, 'cm^3/(mol*s)'), n=-1.54, Ea=(16971, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Klippenstein2022]""", - longDesc = u"""CASPT2""", + index=50, + label="HO2 + HO2 <=> O2 + OH + OH", + kinetics=Arrhenius(A=(6.41E17, 'cm^3/(mol*s)'), n=-1.54, Ea=(16971, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Klippenstein2022]""", + longDesc=u"""CASPT2""", ) From c7aa26db2c65f6a5290e28594814940feee6632b Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 22 Jul 2024 21:13:01 +0300 Subject: [PATCH 6/9] Added forbidden molecules in the NH3 system --- input/forbiddenStructures.py | 36 +++++++++++++++++++++++++++++++++++- 1 file changed, 35 insertions(+), 1 deletion(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index ba5bae8feb..f69766999f 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -64,6 +64,41 @@ """, ) +entry( + label = "NNOH", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOH radical. +""", +) + +entry( + label = "NNOOH", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOOH radical. +""", +) + entry( label = "Carbene_D_triplet", group = @@ -492,7 +527,6 @@ """, ) - entry( label = "O2X2", species = From 968744edaba7680a7cb45da4f7bee0a444e81db8 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 16 Jul 2024 08:40:16 +0300 Subject: [PATCH 7/9] Added the NH3 thermo library --- input/thermo/libraries/NH3.py | 2262 +++++++++++++++++++++++++++++++++ 1 file changed, 2262 insertions(+) create mode 100644 input/thermo/libraries/NH3.py diff --git a/input/thermo/libraries/NH3.py b/input/thermo/libraries/NH3.py new file mode 100644 index 0000000000..9f29115c50 --- /dev/null +++ b/input/thermo/libraries/NH3.py @@ -0,0 +1,2262 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "NH3" +shortDesc = "Ammonia oxidation" +longDesc = """ +Written by Alon Grinberg Dana, +Based on 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ computations +with enthalpies from ATcT v. 1.130 where available. +""" + +entry( + index=1, + label="N", + molecule=""" +multiplicity 4 +1 N u3 p1 c0 +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.5, 4.40191e-13, -7.53247e-16, 5.07597e-19, -1.16114e-22, 56076.4, 4.17947], Tmin=(298, 'K'), Tmax=(2023.39, 'K')), + NASAPolynomial(coeffs=[2.5, 1.12586e-09, -7.88843e-13, 2.44938e-16, -2.84351e-20, 56076.4, 4.17947], Tmin=(2023.39, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(466.246, 'kJ/mol'), Cp0=(20.7862, 'J/(mol*K)'), CpInf=(20.7862, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(472.440, 'kJ/mol'), + S298=(153.171, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862], 'J/(mol*K)'), + Cp0=(20.7862, 'J/(mol*K)'), + CpInf=(20.7862, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=2, + label="NH(S)", + molecule=""" +multiplicity 1 +1 N u0 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.60037, -0.000534387, 6.06544e-07, 2.40431e-10, -2.16168e-13, 60210.6, 0.274904], Tmin=(298, 'K'), Tmax=(1016.57, 'K')), + NASAPolynomial(coeffs=[3.37342, -0.000144347, 7.73144e-07, -3.55512e-10, 5.00787e-14, 60282.7, 1.50133], Tmin=(1016.57, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(500.705, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(509.39, 'kJ/mol'), + S298=(171.743, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.0839, 29.0587, 29.1119, 29.269, 29.8957, 30.7503, 32.8289, 34.3866, 35.288], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=3, + label="NH(T)", + molecule=""" +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.60703, -0.000582915, 7.15283e-07, 1.58499e-10, -1.95045e-13, 42096.9, 1.34837], Tmin=(298, 'K'), Tmax=(1018.46, 'K')), + NASAPolynomial(coeffs=[3.35047, -8.48743e-05, 7.32289e-07, -3.43917e-10, 4.88775e-14, 42175.6, 2.72055], Tmin=(1018.46, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(350.104, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(358.79, 'kJ/mol'), + S298=(180.898, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.0824, 29.0587, 29.1169, 29.2825, 29.9315, 30.8004, 32.8894, 34.4385, 35.3262], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=4, + label="NH2", + molecule=""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.17563, -0.00169104, 5.10754e-06, -3.25458e-09, 7.05524e-13, 21166, -0.0947707], Tmin=(298, 'K'), Tmax=(1159.03, 'K')), + NASAPolynomial(coeffs=[2.96198, 0.00249753, -3.13356e-07, -1.36462e-10, 3.29417e-14, 21447.3, 5.93948], Tmin=(1159.03, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(176.099, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(186.03, 'kJ/mol'), + S298=(194.473, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([33.6462, 34.3101, 35.266, 36.4685, 39.246, 41.9191, 47.4293, 51.0909, 53.1949], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=5, + label="NH3", + molecule=""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.02402, -0.00171864, 1.05396e-05, -8.56127e-09, 2.31612e-12, -6679.15, 0.316593], Tmin=(298, 'K'), Tmax=(951.008, 'K')), + NASAPolynomial(coeffs=[2.1289, 0.00625227, -2.03265e-06, 2.51927e-10, -6.70266e-16, -6318.69, 9.36423], Tmin=(951.008, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-55.5883, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-45.556, 'kJ/mol',), + S298=(192.286, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([35.3396, 37.6552, 40.4923, 43.6023, 49.6031, 54.8092, 64.6581, 70.8086, 74.4798], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=6, + label="N2", + molecule=""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.57917, -0.00092269, 2.52013e-06, -1.59938e-09, 3.37289e-13, -1044.86, 2.81354], Tmin=(298, 'K'), Tmax=(1224.73, 'K')), + NASAPolynomial(coeffs=[2.85431, 0.00144431, -3.78377e-07, -2.18841e-11, 1.53369e-14, -867.277, 6.45765], Tmin=(1224.73, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-8.63946, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)')) + , + shortDesc=u"""""", + longDesc=u""" +H298 is exact +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(0.0, 'kJ/mol',), + S298=(191.465, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.0347, 29.2669, 29.6493, 30.162, 31.3996, 32.5611, 34.6758, 35.7636, 36.2178], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=7, + label="NNH", + molecule=""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.95201, -0.00112385, 8.04654e-06, -7.44027e-09, 2.23831e-12, 28790.3, 4.48518], Tmin=(298, 'K'), Tmax=(876.559, 'K')), + NASAPolynomial(coeffs=[2.59685, 0.00505955, -2.53369e-06, 6.05725e-10, -5.62358e-14, 29027.9, 10.8447], Tmin=(876.559, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(239.281, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(249.23, 'kJ/mol'), + S298=(224.169, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([34.6139, 36.2864, 38.3125, 40.4409, 44.173, 47.1274, 51.9156, 54.2885, 55.5058], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=8, + label="N2H2", + molecule=""" +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.90363, -0.00277548, 1.71597e-05, -1.59688e-08, 4.88596e-12, 22888.6, 4.17493], Tmin=(298, 'K'), Tmax=(858.612, 'K')), + NASAPolynomial(coeffs=[1.18583, 0.009886, -4.96016e-06, 1.20622e-09, -1.14888e-13, 23355.3, 16.8724], Tmin=(858.612, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(190.102, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(199.97, 'kJ/mol'), + S298=(217.988, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([35.2366, 38.4647, 42.4773, 46.6858, 53.9989, 59.817, 69.3669, 74.2705, 76.9546], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=9, + label="N2H2(T)", + molecule=""" +multiplicity 3 +1 N u1 p1 c0 {2,S} {3,S} +2 N u1 p1 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.80462, 0.00602849, 3.95609e-06, -8.62046e-09, 3.61111e-12, 44228.5, 10.2844], Tmin=(298, 'K'), Tmax=(866.507, 'K')), + NASAPolynomial(coeffs=[2.53086, 0.00945813, -5.73027e-06, 1.71661e-09, -2.03545e-13, 44194.6, 11.0968], Tmin=(866.507, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(366.831, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(78.9875, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(377.074, 'kJ/mol'), + S298=(234.184, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([39.6793, 44.7435, 49.5678, 53.7002, 59.9985, 64.6321, 71.4662, 74.7812, 76.8449], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(78.9875, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=10, + label="H2NN(S)", + molecule=""" +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.81477, -0.00187204, 1.62016e-05, -1.58152e-08, 5.01782e-12, 34969.2, 4.44255], Tmin=(298, 'K'), Tmax=(830.377, 'K')), + NASAPolynomial(coeffs=[1.36937, 0.00990746, -5.07663e-06, 1.26764e-09, -1.25188e-13, 35375.3, 15.7857], Tmin=(830.377, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(290.494, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(300.46, 'kJ/mol'), + S298=(217.902, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([36.0598, 39.5746, 43.755, 47.9949, 55.2547, 60.9869, 70.283, 74.9856, 77.5189], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=11, + label="H2NN(T)", + molecule=""" +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.04506, 0.00470387, 4.86932e-06, -8.53561e-09, 3.46826e-12, 42828.9, 9.41533], Tmin=(298, 'K'), Tmax=(838.109, 'K')), + NASAPolynomial(coeffs=[2.592, 0.00845899, -4.70219e-06, 1.34563e-09, -1.55637e-13, 42848.9, 11.1873], Tmin=(838.109, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(355.382, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(365.612, 'kJ/mol'), + S298=(235.406, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([39.0515, 43.5863, 47.9629, 51.801, 57.9468, 62.6902, 70.3347, 74.5841, 77.3535], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=12, + label="N2H3", + molecule=""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.4704, 0.0102434, -2.24608e-06, -2.64426e-09, 1.46424e-12, 25803.2, 11.5301], Tmin=(298, 'K'), Tmax=(873.911, 'K')), + NASAPolynomial(coeffs=[2.54229, 0.0110855, -5.70181e-06, 1.52552e-09, -1.67311e-13, 25745.9, 10.937], Tmin=(873.911, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(213.536, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(108.088, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +Rotor scan not smooth, need to consider a strongly-coupled inversion mode + +ThermoData( + H298=(224.24, 'kJ/mol'), + S298=(237.266, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([43.9292, 50.5402, 56.4966, 61.7058, 70.4242, 77.2517, 88.513, 94.9756, 99.1945], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(108.088, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=13, + label="N2H4", + molecule=""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.35889, 0.0117876, 7.52133e-07, -7.2024e-09, 3.25471e-12, 10513.5, 11.6062], Tmin=(298, 'K'), Tmax=(867.229, 'K')), + NASAPolynomial(coeffs=[2.1854, 0.0146696, -7.83336e-06, 2.16554e-09, -2.43776e-13, 10465.3, 11.9671], Tmin=(867.229, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(86.2821, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(97.56, 'kJ/mol'), + S298=(237.245, 'J/(mol*K)'), # c=1 + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([48.1822, 56.75, 64.4017, 71.1699, 82.4016, 91.0855, 105.125, 113.069, 118.318], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=14, + label="NH3NH", + molecule=""" +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u0 p2 c-1 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.40007, 0.00605245, 7.56422e-06, -9.63729e-09, 3.18472e-12, 32468.1, 7.40385], Tmin=(298, 'K'), Tmax=(835.206, 'K')), + NASAPolynomial(coeffs=[1.78544, 0.0137859, -6.32582e-06, 1.45068e-09, -1.34464e-13, 32737.8, 14.9026], Tmin=(835.206, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(269.545, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(281.023, 'kJ/mol'), + S298=(239.749, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([46.9974, 53.9847, 60.8924, 67.3473, 78.5492, 87.6979, 103.514, 112.385, 117.413], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=15, + label="N3H", + molecule=""" +1 N u0 p2 c-1 {2,D} +2 N u0 p0 c+1 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.74276, 0.0108092, -8.34987e-06, 3.50729e-09, -6.22863e-13, 33838.7, 10.2512], Tmin=(298, 'K'), Tmax=(1193.09, 'K')), + NASAPolynomial(coeffs=[3.75119, 0.00742842, -4.0995e-06, 1.13236e-09, -1.25236e-13, 33598.1, 5.20806], Tmin=(1193.09, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(280.682, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(291.58, 'kJ/mol'), + S298=(239.1, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([44.2453, 49.4604, 53.6725, 57.2887, 63.0867, 67.3409, 73.6203, 76.8927, 79.1299], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=16, + label="N3H5", + molecule=""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.27949, 0.0221769, -1.43802e-05, 5.20758e-09, -8.24357e-13, 21673.1, 8.66556], Tmin=(298, 'K'), Tmax=(1224.34, 'K')), + NASAPolynomial(coeffs=[4.54305, 0.0180488, -9.3226e-06, 2.45368e-09, -2.62032e-13, 21363.7, 2.31386], Tmin=(1224.34, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(180.079, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(174.604, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(195.541, 'kJ/mol'), + S298=(277.401, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([72.9684, 84.4757, 94.4758, 103.263, 117.7, 128.708, 146.165, 155.963, 162.411], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(174.604, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=17, + label="NO", + molecule=""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.54726, -0.000976042, 3.57791e-06, -2.83595e-09, 7.41777e-13, 9921.91, 4.62453], Tmin=(298, 'K'), Tmax=(1010.73, 'K')), + NASAPolynomial(coeffs=[2.75583, 0.00215604, -1.07029e-06, 2.29919e-10, -1.6545e-14, 10081.9, 8.45118], Tmin=(1010.73, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(82.5046, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(91.143, 'kJ/mol'), + S298=(205.185, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.1848, 29.639, 30.2811, 31.0423, 32.5281, 33.7023, 35.5187, 36.2781, 36.5925], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=18, + label="HNO(S)", + molecule=""" +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.04892, -0.00203371, 9.1381e-06, -7.68952e-09, 2.1349e-12, 11684, 3.72802], Tmin=(298, 'K'), Tmax=(947.955, 'K')), + NASAPolynomial(coeffs=[2.28668, 0.00540271, -2.62961e-06, 5.86811e-10, -4.79003e-14, 12018.1, 12.1356], Tmin=(947.955, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(97.1133, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(106.98, 'kJ/mol'), + S298=(220.593, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([33.9253, 35.3633, 37.2635, 39.4024, 43.3578, 46.5106, 51.6233, 54.09, 55.3123], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=19, + label="HNO(T)", + molecule=""" +multiplicity 3 +1 N u1 p1 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.9029, -0.000720791, 7.98867e-06, -8.20547e-09, 2.72225e-12, 21384.6, 5.26094], Tmin=(298, 'K'), Tmax=(797.947, 'K')), + NASAPolynomial(coeffs=[2.76701, 0.00497317, -2.71477e-06, 7.36833e-10, -7.93508e-14, 21565.9, 10.4846], Tmin=(797.947, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(177.678, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(187.668, 'kJ/mol'), + S298=(229.222, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([35.0004, 36.8737, 38.9327, 40.9764, 44.5361, 47.226, 51.5718, 53.8883, 55.2562], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=20, + label="HON(S)", + molecule=""" +1 N u0 p2 c-1 {2,D} +2 O u0 p1 c+1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.87944, -0.00103045, 8.89067e-06, -9.07581e-09, 3.0217e-12, 32654.2, 4.42294], Tmin=(298, 'K'), Tmax=(790.668, 'K')), + NASAPolynomial(coeffs=[2.66917, 0.00509258, -2.72596e-06, 7.19359e-10, -7.55345e-14, 32845.5, 9.9775], Tmin=(790.668, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(271.348, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(281.249, 'kJ/mol'), + S298=(220.65, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([34.5515, 36.4022, 38.5912, 40.7405, 44.362, 47.1941, 51.7277, 54.0203, 55.3133], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=21, + label="HON(T)", + molecule=""" +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.62076, 0.00100623, 5.86889e-06, -7.6479e-09, 2.90357e-12, 24700.4, 6.62511], Tmin=(298, 'K'), Tmax=(840.198, 'K')), + NASAPolynomial(coeffs=[3.06606, 0.00477133, -2.86016e-06, 8.70968e-10, -1.05115e-13, 24753.9, 8.96844], Tmin=(840.198, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(205.045, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(215.03, 'kJ/mol'), + S298=(230.74, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([35.5185, 37.766, 40.0513, 42.1275, 45.3492, 47.7332, 51.5332, 53.647, 55.0837], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=22, + label="NH2O", + molecule=""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.07928, 0.00227378, 4.54857e-06, -4.93461e-09, 1.48515e-12, 6352.15, 3.76557], Tmin=(298, 'K'), Tmax=(914.757, 'K')), + NASAPolynomial(coeffs=[2.98935, 0.00703992, -3.26708e-06, 7.61529e-10, -7.16286e-14, 6551.55, 8.92673], Tmin=(914.757, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(52.9039, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(64.02, 'kJ/mol'), + S298=(231.513, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([41.9816, 45.2358, 48.4661, 51.5984, 57.2998, 61.9654, 69.8886, 74.3812, 77.0853], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=23, + label="NHOH", + molecule=""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.07284, 0.00442232, 5.37198e-06, -8.99621e-09, 3.6302e-12, 10216.3, 9.07206], Tmin=(298, 'K'), Tmax=(839.264, 'K')), + NASAPolynomial(coeffs=[2.59974, 0.00835128, -4.64222e-06, 1.33526e-09, -1.55318e-13, 10236.7, 10.9204], Tmin=(839.264, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(84.2354, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(94.45, 'kJ/mol'), + S298=(233.325, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([38.867, 43.3346, 47.6713, 51.4871, 57.5699, 62.2706, 69.9013, 74.2066, 77.0521], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=24, + label="NH2OH", + molecule=""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.45498, 0.00912211, 5.52546e-06, -1.28325e-08, 5.37895e-12, -6389.62, 11.3877], Tmin=(298, 'K'), Tmax=(901.673, 'K')), + NASAPolynomial(coeffs=[2.33175, 0.0137315, -8.90135e-06, 2.83138e-09, -3.49572e-13, -6532.55, 11.0537], Tmin=(901.673, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(-54.3299, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-43.46, 'kJ/mol'), + S298=(234.76, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([44.8708, 52.3121, 59.3393, 65.323, 74.0483, 80.2019, 88.9773, 93.3877, 96.694], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=25, + label="NH3O", + molecule=""" +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 O u0 p3 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.72113, -0.00211582, 2.34595e-05, -2.38341e-08, 7.81597e-12, 6037.76, 5.19934], Tmin=(298, 'K'), Tmax=(807.523, 'K')), + NASAPolynomial(coeffs=[0.301436, 0.0148247, -8.01035e-06, 2.14848e-09, -2.28548e-13, 6590.01, 20.9661], Tmin=(807.523, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(49.8408, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(108.088, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(60.0, 'kJ/mol'), + S298=(221.292, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([38.4778, 44.0343, 50.1571, 56.256, 66.9449, 75.0582, 88.1808, 95.1716, 99.2691], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(108.088, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=26, + label="NO2", + molecule=""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.44844, 0.00226387, 6.15116e-06, -9.07133e-09, 3.4916e-12, 2931.62, 8.34207], Tmin=(298, 'K'), Tmax=(882.308, 'K')), + NASAPolynomial(coeffs=[2.86852, 0.00676166, -4.67235e-06, 1.50729e-09, -1.85984e-13, 2961.22, 10.6551], Tmin=(882.308, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(23.9105, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(34.071, 'kJ/mol'), + S298=(239.979, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([37.1699, 40.2433, 43.2638, 45.9116, 49.7122, 52.1859, 55.2851, 56.378, 57.0702], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=27, + label="cNOO", + molecule=""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u1 p1 c0 {1,S} {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.2074, 0.0124306, -1.4031e-05, 7.58575e-09, -1.60229e-12, 41307.8, 13.6722], Tmin=(298, 'K'), Tmax=(1120.15, 'K')), + NASAPolynomial(coeffs=[4.5525, 0.00405638, -2.81708e-06, 9.11697e-10, -1.12752e-13, 40782.4, 2.09241], Tmin=(1120.15, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(342.271, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(352.6, 'kJ/mol'), + S298=(244.388, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([40.4759, 44.7168, 47.9996, 50.2095, 53.1141, 54.9062, 56.6267, 57.1019, 57.713], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=28, + label="NHOO(S)", + molecule=""" +1 N u0 p2 c-1 {2,S} {4,S} +2 O u0 p1 c+1 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.43236, 0.0153851, -8.68908e-06, -1.50068e-09, 2.0642e-12, 27088.3, 17.3107], Tmin=(298, 'K'), Tmax=(936.892, 'K')), + NASAPolynomial(coeffs=[3.69261, 0.0100996, -7.21442e-06, 2.42225e-09, -3.09392e-13, 26473.2, 5.53141], Tmin=(936.892, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(223.308, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(78.9875, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(233.80, 'kJ/mol'), + S298=(246.614, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([43.6981, 51.0261, 57.4357, 62.2967, 68.431, 72.3426, 76.7918, 78.475, 80.1063], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(78.9875, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=29, + label="NHOO(T)", + molecule=""" +multiplicity 3 +1 N u1 p1 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.96153, 0.0022846, 3.2891e-05, -7.09302e-08, 4.39506e-11, 41138, 8.37658], Tmin=(10, 'K'), Tmax=(566.683, 'K')), + NASAPolynomial(coeffs=[4.36262, 0.00820607, -5.9509e-06, 2.02036e-09, -2.56656e-13, 40952, 5.42939], Tmin=(566.683, 'K'), Tmax=(3000, 'K')), ], + Tmin=(10, 'K'), Tmax=(3000, 'K'), E0=(342.026, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(78.9875, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(354.121, 'kJ/mol'), + S298=(270.619, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([50.2858, 55.9027, 59.9243, 62.7499, 66.9165, 69.6877, 73.1807, 75.0595, 76.7195], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(78.9875, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=30, + label="ONHO(T)", + molecule=""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.90454, 0.0151069, -1.39704e-05, 6.59807e-09, -1.25459e-12, 31530.2, 16.2771], Tmin=(298, 'K'), Tmax=(1203.84, 'K')), + NASAPolynomial(coeffs=[4.24618, 0.00732633, -4.27568e-06, 1.22928e-09, -1.39655e-13, 30966.5, 4.54567], Tmin=(1203.84, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(260.764, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(271.532, 'kJ/mol'), + S298=(258.287, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([44.4976, 50.7278, 55.889, 59.8187, 65.7008, 69.8242, 75.3579, 77.9444, 79.8667], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=31, + label="HONO(S)", + molecule=""" +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.95928, 0.0165219, -1.86802e-05, 1.12647e-08, -2.76569e-12, -10688.8, 14.5546], Tmin=(298, 'K'), Tmax=(948.023, 'K')), + NASAPolynomial(coeffs=[4.053, 0.00768787, -4.70275e-06, 1.43554e-09, -1.7367e-13, -11085.8, 4.56542], Tmin=(948.023, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(-89.8571, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-79.114, 'kJ/mol',), + S298=(248.643, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([45.8098, 51.9118, 56.401, 59.8886, 65.3399, 69.1903, 74.5339, 77.3021, 79.4347], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=32, + label="HONO(T)", + molecule=""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.36961, 0.00784944, -6.32642e-06, 2.77539e-09, -5.16116e-13, 19098.3, 5.36276], Tmin=(298, 'K'), Tmax=(1133.99, 'K')), + NASAPolynomial(coeffs=[5.05279, 0.00543966, -3.1389e-06, 9.01486e-10, -1.03e-13, 18943.3, 1.98093], Tmin=(1133.99, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(159.165, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(78.9875, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(172.096, 'kJ/mol'), + S298=(268.878, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([51.7719, 55.367, 58.388, 60.9663, 65.0071, 67.8768, 71.9477, 74.1705, 75.8581], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(78.9875, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=33, + label="cNHOO", + molecule=""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.18006, 0.0101071, -9.99705e-07, -6.10893e-09, 3.12219e-12, 31490.7, 14.2407], Tmin=(298, 'K'), Tmax=(906.597, 'K')), + NASAPolynomial(coeffs=[2.89754, 0.0102555, -6.72828e-06, 2.13559e-09, -2.63145e-13, 31224.4, 10.0985], Tmin=(906.597, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(260.456, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(270.80, 'kJ/mol'), + S298=(245.946, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([41.5125, 47.7211, 53.4143, 58.0371, 64.526, 69.0285, 75.0757, 77.7832, 79.7256], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=34, + label="HNO2", + molecule=""" +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.36352, 0.00117404, 1.61593e-05, -2.00675e-08, 7.42513e-12, -6416.82, 8.58965], Tmin=(298, 'K'), Tmax=(839.373, 'K')), + NASAPolynomial(coeffs=[1.53117, 0.0122918, -7.97211e-06, 2.485e-09, -3.00495e-13, -6193.26, 16.6082], Tmin=(839.373, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(-53.9314, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-43.7, 'kJ/mol',), + S298=(238.267, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([39.0565, 44.1857, 49.4298, 54.2374, 61.6382, 66.7489, 74.0267, 77.2858, 79.2742], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=35, + label="NH2OO", + molecule=""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[5.06329, 0.00178829, 1.30223e-05, -1.60113e-08, 5.91685e-12, 17464, 3.91391], Tmin=(298, 'K'), Tmax=(781.35, 'K')), + NASAPolynomial(coeffs=[3.41401, 0.011041, -6.29449e-06, 1.79609e-09, -2.0499e-13, 17697, 11.3057], Tmin=(781.35, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(145.771, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(159.125, 'kJ/mol'), + S298=(280.543, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([53.1439, 58.0059, 63.1178, 67.6716, 75.2266, 81.0401, 90.1727, 94.8317, 97.5783], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=36, + label="NHOOH", + molecule=""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.9686, 0.00752346, 3.26852e-06, -7.94702e-09, 3.19104e-12, 17806.5, 8.69494], Tmin=(298, 'K'), Tmax=(901.989, 'K')), + NASAPolynomial(coeffs=[3.41474, 0.0118862, -7.15742e-06, 2.10233e-09, -2.43815e-13, 17828.8, 10.8799], Tmin=(901.989, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(147.99, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(99.7737, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(160.784, 'kJ/mol'), + S298=(279.597, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([52.6643, 58.7966, 64.512, 69.4675, 77.4134, 83.2176, 91.5125, 95.3007, 97.5678], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(99.7737, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=37, + label="HONOH", + molecule=""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.95838, 0.0222963, -2.49871e-05, 1.36854e-08, -2.91388e-12, -1458.84, 16.2336], Tmin=(298, 'K'), Tmax=(1121.51, 'K')), + NASAPolynomial(coeffs=[6.28102, 0.00687946, -4.36772e-06, 1.42876e-09, -1.81778e-13, -2428.44, -5.11647], Tmin=(1121.51, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-13.3723, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(99.7737, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-0.665543, 'kJ/mol',), + S298=(274.714, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([56.0159, 63.9807, 69.889, 73.9757, 79.7937, 83.6851, 88.8169, 92.008, 94.9841], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(99.7737, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=38, + label="HONHO", + molecule=""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u1 p0 c+1 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.15375, 0.0124759, -6.22351e-06, -8.25338e-11, 7.51663e-13, -425.23, 11.4633], Tmin=(298, 'K'), Tmax=(971.537, 'K')), + NASAPolynomial(coeffs=[3.93071, 0.0109678, -6.5057e-06, 1.90246e-09, -2.2008e-13, -655.996, 7.32673], Tmin=(971.537, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-4.09814, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(8.4295, 'kJ/mol'), + S298=(273.32, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([52.7627, 59.4919, 65.484, 70.5636, 78.2241, 83.772, 91.9519, 95.8949, 98.3354], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=39, + label="NH2OOH", + molecule=""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.61743, 0.0236206, -2.47082e-05, 1.36895e-08, -3.07366e-12, 9.04537, 12.8721], Tmin=(298, 'K'), Tmax=(1031.66, 'K')), + NASAPolynomial(coeffs=[5.82677, 0.0111774, -6.61631e-06, 1.99849e-09, -2.40625e-13, -653.149, -2.71116], Tmin=(1031.66, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-0.518348, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(124.717, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(13.6809, 'kJ/mol'), + S298=(281.365, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([64.8742, 74.4339, 81.2311, 86.6305, 95.1346, 101.229, 110.054, 114.982, 118.626], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(124.717, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=40, + label="N2O", + molecule=""" +1 N u0 p2 c-1 {2,D} +2 N u0 p0 c+1 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.88536, 0.00650105, -2.19073e-06, -1.54076e-09, 9.45436e-13, 8807.07, 8.16589], Tmin=(298, 'K'), Tmax=(976.024, 'K')), + NASAPolynomial(coeffs=[3.16776, 0.00667377, -4.5003e-06, 1.433e-09, -1.73897e-13, 8688.59, 6.48576], Tmin=(976.024, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(72.8193, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(62.3585, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(82.593, 'kJ/mol'), + S298=(219.771, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([38.2555, 42.1148, 45.4102, 48.0968, 52.1693, 54.9117, 58.3067, 59.7901, 60.9366], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(62.3585, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=41, + label="cNNO", + molecule=""" +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {1,S} {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.81887, 0.00590123, -5.04223e-06, 2.16668e-09, -3.76745e-13, 40723.6, 5.75776], Tmin=(298, 'K'), Tmax=(1272.54, 'K')), + NASAPolynomial(coeffs=[4.63318, 0.00334175, -2.02543e-06, 5.86315e-10, -6.62876e-14, 40516.3, 1.63289], Tmin=(1272.54, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(338.532, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(58.2013, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(349.9, 'kJ/mol'), + S298=(241.679, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([43.1403, 45.8127, 47.8349, 49.5288, 52.11, 53.8461, 55.9649, 56.8226, 57.4447], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=42, + label="HNNO", + molecule=""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u1 p0 c+1 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.22652, 0.00193049, 1.7626e-05, -2.24845e-08, 8.32227e-12, 23851.3, 10.2175], Tmin=(298, 'K'), Tmax=(856.031, 'K')), + NASAPolynomial(coeffs=[1.17257, 0.0145893, -9.91965e-06, 3.14513e-09, -3.82762e-13, 24090.8, 19.1523], Tmin=(856.031, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(197.615, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(78.9875, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +Did not use a "fine" DFT grid + +ThermoData( + H298=(207.975, 'kJ/mol'), + S298=(247.566, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([40.4359, 46.4029, 52.4379, 57.9053, 66.1002, 71.4701, 78.3416, 80.6907, 81.9072], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(78.9875, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=43, + label="NNHO", + molecule=""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.00442, 0.0049756, 7.77865e-06, -1.25513e-08, 4.94409e-12, 36667.9, 11.2157], Tmin=(298, 'K'), Tmax=(868.824, 'K')), + NASAPolynomial(coeffs=[2.26136, 0.0109524, -6.95253e-06, 2.13807e-09, -2.56942e-13, 36700.5, 14.1409], Tmin=(868.824, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(304.083, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(314.539, 'kJ/mol'), + S298=(249.927, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([40.7911, 46.1714, 51.3893, 55.9525, 62.8104, 67.6941, 74.5841, 77.6688, 79.5715], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=44, + label="NH2NO", + molecule=""" +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.45286, 0.0131475, -9.05272e-06, 3.31346e-09, -5.10648e-13, 7613.55, 8.05399], Tmin=(298, 'K'), Tmax=(1332.32, 'K')), + NASAPolynomial(coeffs=[4.60865, 0.00967739, -5.14586e-06, 1.35852e-09, -1.43812e-13, 7305.58, 2.14637], Tmin=(1332.32, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(63.1087, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(76.10, 'kJ/mol'), + S298=(259.989, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([55.486, 62.0136, 67.6695, 72.5677, 80.4224, 86.1879, 94.7048, 99.1279, 102.066], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=45, + label="N2H3O", + molecule=""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u1 p0 c+1 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.61874, 0.0151368, -3.93849e-06, -4.15926e-09, 2.28086e-12, 16472.1, 14.1009], Tmin=(298, 'K'), Tmax=(962.397, 'K')), + NASAPolynomial(coeffs=[2.931, 0.0165316, -1.03091e-05, 3.1609e-09, -3.75867e-13, 16287.3, 11.9586], Tmin=(962.397, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(136.062, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(148.685, 'kJ/mol'), + S298=(277.07, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([55.7533, 65.2439, 73.4606, 80.4352, 91.4434, 99.3367, 110.622, 116.589, 120.949], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=46, + label="NH2NOH", + molecule=""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.81948, 0.0227117, -1.62501e-05, 3.7015e-09, 3.93916e-13, 15285.7, 17.1085], Tmin=(298, 'K'), Tmax=(1014.83, 'K')), + NASAPolynomial(coeffs=[4.82741, 0.0146562, -9.96086e-06, 3.2601e-09, -4.06393e-13, 14479.5, 1.58854], Tmin=(1014.83, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(125.651, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(124.717, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +NH2 rotor scan not smooth, need to consider a strongly-coupled inversion mode (OH rotor is smooth) + +ThermoData( + H298=(138.856, 'kJ/mol'), + S298=(278.986, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([60.4127, 71.2073, 80.0224, 86.7586, 96.5672, 103.071, 111.093, 115.157, 118.883], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(124.717, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=47, + label="NH2ONH2", + molecule=""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.80874, 0.030058, -3.0821e-05, 1.63883e-08, -3.46868e-12, 14264.7, 14.6239], Tmin=(298, 'K'), Tmax=(1110.21, 'K')), + NASAPolynomial(coeffs=[6.68631, 0.0124862, -7.08202e-06, 2.13462e-09, -2.59313e-13, 13181.5, -9.41792], Tmin=(1110.21, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(117.423, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(149.66, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(132.176, 'kJ/mol'), + S298=(271.509, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([70.0806, 82.3798, 91.4104, 98.1337, 108.669, 116.326, 127.924, 135.008, 140.345], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(149.66, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=48, + label="N2O2", + molecule=""" +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.66063, 0.0236523, -4.07459e-05, 3.20989e-08, -9.57389e-12, 18746.6, 6.81545], Tmin=(298, 'K'), Tmax=(829.986, 'K')), + NASAPolynomial(coeffs=[8.16, 0.00196827, -1.55749e-06, 6.21844e-10, -9.27433e-14, 17999.7, -14.053], Tmin=(829.986, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(156.24, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(78.9875, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 ###**** note trans +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +This is cis-N2O2, trans-N2O2 is higher in energy. + +ThermoData( + H298=(171.17, 'kJ/mol'), + S298=(275.823, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([65.2315, 70.4384, 72.3074, 73.4635, 75.0276, 75.8914, 76.7608, 77.6623, 78.6564], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(78.9875, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=49, + label="NNO2(S)", + molecule=""" +multiplicity 1 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 N u0 p2 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.50564, 0.0155584, -1.31038e-05, 4.49117e-09, -3.52952e-13, 43468.3, 13.3739], Tmin=(298, 'K'), Tmax=(1035.33, 'K')), + NASAPolynomial(coeffs=[4.93254, 0.0084082, -5.96988e-06, 1.97431e-09, -2.46694e-13, 42846.4, 1.00507], Tmin=(1035.33, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(360.432, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(372.479, 'kJ/mol'), + S298=(263.92, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([50.7842, 57.5314, 62.8916, 66.8341, 72.3365, 75.769, 79.3031, 80.6367, 82.0467], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=50, + label="NNO2(T)", + molecule=""" +multiplicity 3 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 N u2 p1 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[0.928089, 0.0221956, -2.64351e-05, 1.50117e-08, -3.31969e-12, 54155, 20.9565], Tmin=(298, 'K'), Tmax=(1073.88, 'K')), + NASAPolynomial(coeffs=[5.06166, 0.0067988, -4.92872e-06, 1.66049e-09, -2.11512e-13, 53267.2, 0.719806], Tmin=(1073.88, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(448.368, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(459.058, 'kJ/mol'), + S298=(264.486, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([46.4353, 53.6931, 59.0586, 62.5326, 67.1378, 69.9115, 72.4426, 73.248, 74.5276], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=51, + label="cNNOO", + molecule=""" +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {1,S} {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[0.879853, 0.0200966, -1.76664e-05, 6.12703e-09, -3.76974e-13, 40894.5, 19.9361], Tmin=(298, 'K'), Tmax=(974.474, 'K')), + NASAPolynomial(coeffs=[4.18491, 0.0098391, -6.9706e-06, 2.29439e-09, -2.87694e-13, 40093.3, 3.27042], Tmin=(974.474, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(337.797, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(348.419, 'kJ/mol'), + S298=(251.15, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([45.6698, 53.7324, 60.4607, 65.3245, 71.5521, 75.4741, 79.513, 80.6773, 81.9097], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=52, + label="NNOO", + molecule=""" +1 O u0 p3 c-1 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p0 c+1 {2,S} {4,T} +4 N u0 p1 c0 {3,T} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.16972, 0.0170209, -2.04409e-05, 1.22897e-08, -2.93466e-12, 52048.4, 10.3229], Tmin=(298, 'K'), Tmax=(986.204, 'K')), + NASAPolynomial(coeffs=[5.77709, 0.00644552, -4.35586e-06, 1.4163e-09, -1.7827e-13, 51534.1, -2.21987], Tmin=(986.204, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(432.488, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(445.583, 'kJ/mol'), + S298=(271.454, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([55.9283, 61.9728, 65.8443, 68.7548, 73.0924, 75.909, 79.181, 80.6562, 81.9262], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=53, + label="ON2HO", + molecule=""" +multiplicity 2 +1 N u0 p2 c-1 {2,S} {4,S} +2 N u0 p0 c+1 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.31754, 0.0224442, -2.28344e-05, 1.16035e-08, -2.34034e-12, 20421, 14.2186], Tmin=(298, 'K'), Tmax=(1151.41, 'K')), + NASAPolynomial(coeffs=[6.03495, 0.00953069, -6.01227e-06, 1.86404e-09, -2.25777e-13, 19564.9, -4.24011], Tmin=(1151.41, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(168.856, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(182.324, 'kJ/mol'), + S298=(275.991, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([60.3896, 69.4949, 76.1488, 80.9942, 88.2759, 93.1974, 99.4702, 102.51, 104.799], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=54, + label="NHNO2", + molecule=""" +multiplicity 2 +1 N u0 p2 c-1 {2,S} {5,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.39923, 0.0200345, -1.88548e-05, 8.79795e-09, -1.62817e-12, 26925, 15.3856], Tmin=(298, 'K'), Tmax=(1239.55, 'K')), + NASAPolynomial(coeffs=[5.75626, 0.00920116, -5.74483e-06, 1.74683e-09, -2.06016e-13, 26092.8, -1.53095], Tmin=(1239.55, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(222.922, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(235.963, 'kJ/mol'), + S298=(284.868, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([57.5536, 66.0476, 72.4724, 77.3203, 84.6212, 89.5173, 95.5916, 98.4055, 100.723], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=55, + label="NH2NO2", + molecule=""" +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 N u0 p1 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.67634, 0.0247611, -2.09598e-05, 8.57821e-09, -1.28769e-12, -696.412, 16.7862], Tmin=(298, 'K'), Tmax=(1058.83, 'K')), + NASAPolynomial(coeffs=[5.14237, 0.0137643, -8.35169e-06, 2.5102e-09, -2.96596e-13, -1547.94, -0.688597], Tmin=(1058.83, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-7.27489, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(6.10281, 'kJ/mol'), + S298=(273.195, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([61.8202, 72.8238, 81.6939, 88.5763, 99.063, 106.359, 116.211, 121.182, 124.806], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=56, + label="NH2ONO", + molecule=""" +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.69674, 0.0260916, -3.41614e-05, 2.4219e-08, -6.95122e-12, 10037.2, 6.9044], Tmin=(298, 'K'), Tmax=(828.998, 'K')), + NASAPolynomial(coeffs=[6.8686, 0.0107868, -6.46826e-06, 1.94821e-09, -2.34931e-13, 9511.29, -7.80306], Tmin=(828.998, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(83.8728, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(124.717, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(100.11, 'kJ/mol'), + S298=(286.213, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([75.0041, 83.8873, 89.5976, 94.3951, 101.983, 107.451, 115.376, 119.564, 122.174], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(124.717, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=57, + label="HON2HO", + molecule=""" +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.61618, 0.0204155, -2.21054e-05, 1.38771e-08, -3.71661e-12, 4136.34, 4.0168], Tmin=(298, 'K'), Tmax=(847.47, 'K')), + NASAPolynomial(coeffs=[6.40216, 0.0119858, -7.18519e-06, 2.14008e-09, -2.54263e-13, 3833.63, -4.30397], Tmin=(847.47, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(35.3116, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(124.717, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(51.9577, 'kJ/mol'), + S298=(295.438, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([75.5257, 83.6505, 89.6652, 94.8391, 103.05, 108.986, 117.558, 121.937, 124.669], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(124.717, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=58, + label="NH2cNOO", + molecule=""" +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.69222, 0.0259304, -2.11989e-05, 7.26543e-09, -6.1547e-13, 36689.8, 17.7734], Tmin=(298, 'K'), Tmax=(1055.81, 'K')), + NASAPolynomial(coeffs=[5.64972, 0.0144395, -9.84922e-06, 3.2407e-09, -4.06394e-13, 35658.9, -2.45859], Tmin=(1055.81, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(303.582, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(317.384, 'kJ/mol'), + S298=(284.879, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([64.2108, 76.0259, 85.3891, 92.3074, 102.233, 108.783, 116.805, 120.863, 124.452], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=59, + label="cNH2NOO", + molecule=""" +1 N u0 p2 c-1 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.48869, 0.0199535, -1.71324e-05, 8.19759e-09, -1.67381e-12, 17124.6, 8.97348], Tmin=(298, 'K'), Tmax=(1055.14, 'K')), + NASAPolynomial(coeffs=[5.24908, 0.01328, -7.64561e-06, 2.20372e-09, -2.53682e-13, 16753.1, 0.386112], Tmin=(1055.14, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(142.395, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(133.032, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(157.264, 'kJ/mol'), + S298=(283.551, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([67.5995, 76.7805, 83.8985, 90.0255, 99.7949, 106.91, 117.332, 122.811, 126.515], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(133.032, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=60, + label="NH2NO2H", + molecule=""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u1 p0 c+1 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 N u0 p1 c0 {2,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.84914, 0.0251024, -2.99752e-05, 2.18474e-08, -6.75647e-12, 8162.18, 9.26855], Tmin=(298, 'K'), Tmax=(756.898, 'K')), + NASAPolynomial(coeffs=[5.98752, 0.0138016, -7.57973e-06, 2.12182e-09, -2.41199e-13, 7838.47, -0.452322], Tmin=(756.898, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(68.3432, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(149.66, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(84.8018, 'kJ/mol'), + S298=(312.012, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([76.5726, 85.8304, 93.2681, 99.4322, 109.396, 117.217, 129.571, 136.123, 140.23], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(149.66, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=61, + label="N2H3OO", + molecule=""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.17919, 0.021183, -1.41801e-05, 4.69103e-09, -5.69292e-13, 26641.8, 13.584], Tmin=(298, 'K'), Tmax=(1127.37, 'K')), + NASAPolynomial(coeffs=[4.95718, 0.0160167, -8.82585e-06, 2.42348e-09, -2.65735e-13, 26168.4, 4.47117], Tmin=(1127.37, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(221.161, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(153.818, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(236.245, 'kJ/mol'), + S298=(311.122, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([69.7485, 80.35, 89.5262, 97.4326, 110.011, 119.143, 132.462, 139.517, 144.458], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(153.818, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=62, + label="NO3", + molecule=""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u1 p2 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.4283, 0.0165038, -1.45483e-05, 5.41129e-09, -5.80254e-13, 7579.69, 12.7513], Tmin=(298, 'K'), Tmax=(1046.36, 'K')), + NASAPolynomial(coeffs=[5.14525, 0.00833799, -6.02541e-06, 2.00922e-09, -2.51978e-13, 6889.55, -1.06038], Tmin=(1046.36, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(61.9905, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(83.1447, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//wB97xd/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(74.15, 'kJ/mol'), + S298=(256.953, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([51.6024, 58.5626, 64.0258, 67.9827, 73.425, 76.7446, 79.9253, 80.9943, 82.2969], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=63, + label="HNO3", + molecule=""" +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[0.575295, 0.0267557, -2.74413e-05, 1.39498e-08, -2.82692e-12, -17282.9, 21.916], Tmin=(298, 'K'), Tmax=(1138.23, 'K')), + NASAPolynomial(coeffs=[4.84502, 0.0117508, -7.66705e-06, 2.36787e-09, -2.83044e-13, -18254.9, 0.764279], Tmin=(1138.23, 'K'), Tmax=(2500, 'K'))], + Tmin=(298, 'K'), Tmax=(2500, 'K'), E0=(-145.815, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-134.19, 'kJ/mol',), + S298=(266.61, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([53.8927, 64.2395, 72.1265, 77.865, 86.3276, 91.8509, 98.0493, 100.203, 102.028], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=64, + label="N2O3", + molecule=""" +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p0 c+1 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p3 c-1 {3,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[5.00769, 0.0152729, -1.237e-05, 3.97118e-09, -2.18399e-13, 8297.22, 3.71118], Tmin=(298, 'K'), Tmax=(1009.43, 'K')), + NASAPolynomial(coeffs=[7.15172, 0.00891867, -6.11032e-06, 1.93899e-09, -2.35681e-13, 7755.25, -7.19314], Tmin=(1009.43, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(69.3822, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(86.19, 'kJ/mol'), + S298=(301.625, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([71.3756, 78.1566, 83.3362, 87.5559, 93.6235, 97.2848, 100.678, 101.762, 103.133], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=65, + label="ONONO2", + molecule=""" +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p0 c+1 {3,S} {5,D} {6,S} +5 O u0 p2 c0 {4,D} +6 O u0 p3 c-1 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[5.19485, 0.0183156, -1.07462e-05, -2.2203e-10, 1.56645e-12, 2592.18, 6.65451], Tmin=(298, 'K'), Tmax=(958.431, 'K')), + NASAPolynomial(coeffs=[7.28082, 0.0134838, -9.24703e-06, 2.95239e-09, -3.61617e-13, 2014.4, -4.24875], Tmin=(958.431, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(21.8782, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(40.4, 'kJ/mol'), + S298=(342.823, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([80.9957, 90.0269, 97.4832, 103.57, 112.362, 117.726, 122.947, 124.886, 127.157], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=66, + label="N2O4", + molecule=""" +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 N u0 p0 c+1 {2,S} {5,D} {6,S} +5 O u0 p2 c0 {4,D} +6 O u0 p3 c-1 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[2.9869, 0.0298811, -3.15564e-05, 1.65055e-08, -3.46588e-12, -658.459, 11.8976], Tmin=(298, 'K'), Tmax=(1084.54, 'K')), + NASAPolynomial(coeffs=[7.25107, 0.0141542, -9.80502e-06, 3.13503e-09, -3.8386e-13, -1583.4, -9.02068], Tmin=(1084.54, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-5.68565, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.130 +S298 and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(10.90, 'kJ/mol'), + S298=(303.947, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([79.1064, 90.4791, 98.8874, 105.076, 114.023, 119.651, 125.257, 126.617, 127.94], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(128.874, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=67, + label="HONHOO", + molecule=""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.61112, 0.02141, -1.84195e-05, 7.49572e-09, -1.11347e-12, 11736.3, 10.9168], Tmin=(298, 'K'), Tmax=(1059.15, 'K')), + NASAPolynomial(coeffs=[6.59936, 0.0119468, -7.59809e-06, 2.30869e-09, -2.72541e-13, 11001.1, -4.15401], Tmin=(1059.15, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(97.1849, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(124.717, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(113.2, 'kJ/mol'), + S298=(308.599, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([71.316, 80.4555, 87.9384, 93.9811, 102.589, 107.921, 115.011, 118.13, 119.853], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(124.717, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=68, + label="N2(T)", + molecule=""" +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 N u1 p1 c0 {1,D} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[3.47977, -0.000833406, 4.88592e-06, -5.03344e-09, 1.68853e-12, 85808.9, 4.68385], Tmin=(298, 'K'), Tmax=(794.109, 'K')), + NASAPolynomial(coeffs=[2.78528, 0.00266559, -1.72486e-06, 5.17673e-10, -5.94616e-14, 85919.1, 7.87409], Tmin=(794.109, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(713.406, 'kJ/mol'), Cp0=(29.1007, 'J/(mol*K)'), CpInf=(37.4151, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(722.052, 'kJ/mol'), + S298=(203.172, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.5168, 30.3084, 31.2694, 32.209, 33.7077, 34.7754, 36.1697, 36.6361, 36.8816], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=69, + label="ONNOH", + molecule=""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u1 p1 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[1.57406, 0.0271331, -3.0653e-05, 1.64652e-08, -3.42209e-12, 19803.9, 17.4663], Tmin=(298, 'K'), Tmax=(1145.48, 'K')), + NASAPolynomial(coeffs=[7.04557, 0.00802583, -5.631e-06, 1.90185e-09, -2.43505e-13, 18550.4, -9.67349], Tmin=(1145.48, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(163.182, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(103.931, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(176.584, 'kJ/mol'), + S298=(276.847, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([61.2006, 70.7642, 77.6968, 82.3375, 88.6597, 92.5377, 96.5616, 98.5866, 100.985], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(103.931, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=70, + label="ONOOH", + molecule=""" +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.81291, 0.0213907, -4.36423e-05, 5.23029e-08, -2.5312e-11, -3267.49, 2.58069], Tmin=(298, 'K'), Tmax=(505.037, 'K')), + NASAPolynomial(coeffs=[6.44835, 0.00843815, -5.17384e-06, 1.52501e-09, -1.77204e-13, -3432.69, -4.19219], Tmin=(505.037, 'K'), Tmax=(3000, 'K'))], + Tmin=(298, 'K'), Tmax=(3000, 'K'), E0=(-26.2881, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(99.7737, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +ThermoData( + H298=(-9.78789, 'kJ/mol',), + S298=(289.746, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([70.7469, 75.546, 79.4249, 82.7731, 88.1058, 91.9644, 97.3891, 99.7385, 100.755], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(99.7737, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(3000, 'K'), +) +""", +) + +entry( + index=71, + label="NH3N", + molecule=""" +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p2 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo=NASA(polynomials=[ + NASAPolynomial(coeffs=[4.05422, -0.00474258, 4.75668e-05, -7.5359e-08, 4.1191e-11, 55593.2, 5.44064], Tmin=(10, 'K'), Tmax=(465.109, 'K')), + NASAPolynomial(coeffs=[2.11876, 0.0119021, -6.11171e-06, 1.57914e-09, -1.62693e-13, 55773.3, 13.2966], Tmin=(465.109, 'K'), Tmax=(3000, 'K'))], + Tmin=(10, 'K'), Tmax=(3000, 'K'), E0=(462.229, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(108.088, 'J/(mol*K)')), + shortDesc=u"""""", + longDesc=u""" +H298, S298, and Cp from a 1DHR RRHO CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation + +Enthalpy of formation (298 K) = 113.035 kcal/mol +Entropy of formation (298 K) = 56.940 cal/(mol*K) +=========== =========== =========== =========== =========== +Temperature Heat cap. Enthalpy Entropy Free energy +(K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) +=========== =========== =========== =========== =========== + 300 10.356 113.055 57.009 95.953 + 400 11.922 114.170 60.204 90.088 + 500 13.372 115.436 63.023 83.924 + 600 14.665 116.839 65.577 77.492 + 800 16.833 119.997 70.106 63.913 + 1000 18.532 123.541 74.052 49.489 + 1500 21.316 133.574 82.151 10.349 + 2000 22.865 144.654 88.515 -32.375 + 2400 23.673 153.970 92.759 -68.651 +=========== =========== =========== =========== =========== +""", +) From 843e6cabf71408e900e6783a3f35e316540c9c36 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 24 Jul 2024 15:37:57 +0300 Subject: [PATCH 8/9] Added NH3 reactions to the primaryNitrogenLibrary --- .../primaryNitrogenLibrary/dictionary.txt | 83 +- .../primaryNitrogenLibrary/reactions.py | 3294 ++++++++++++----- 2 files changed, 2507 insertions(+), 870 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index edc29036ac..231f22bd35 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -41,6 +41,12 @@ H2O 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + N multiplicity 4 1 N u3 p1 c0 @@ -54,6 +60,11 @@ multiplicity 3 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} +NH(S) +multiplicity 1 +1 N u0 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + NH2 multiplicity 2 1 N u1 p1 c0 {2,S} {3,S} @@ -127,13 +138,27 @@ multiplicity 2 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} -H2NO +NH2O multiplicity 2 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 O u1 p2 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +NHOH +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2NOH +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + NH2OH 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 O u0 p2 c0 {1,S} {5,S} @@ -141,6 +166,22 @@ NH2OH 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} +NH3O +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 O u0 p3 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NH2NHO +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + N2O 1 N u0 p2 c-1 {2,D} 2 N u0 p0 c+1 {1,D} {3,D} @@ -175,13 +216,6 @@ HON 2 N u0 p2 c-1 {1,D} 3 H u0 p0 c0 {1,S} -HNOH -multiplicity 2 -1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} - HNO2 1 N u0 p0 c+1 {2,S} {3,S} {4,D} 2 H u0 p0 c0 {1,S} @@ -195,6 +229,13 @@ NH2NO 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +HNOO +multiplicity 3 +1 N u1 p1 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + HNO3 1 N u0 p0 c+1 {2,D} {3,S} {4,S} 2 O u0 p2 c0 {1,D} @@ -256,13 +297,6 @@ multiplicity 2 3 O u1 p2 c0 {2,S} 4 H u0 p0 c0 {1,S} -NNOH -multiplicity 2 -1 N u1 p1 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} - HNNO2 multiplicity 2 1 N u1 p1 c0 {2,S} {3,S} @@ -347,6 +381,16 @@ NHNHNH 5 N u0 p1 c0 {3,D} {6,S} 6 H u0 p0 c0 {5,S} +NHNH2NH +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 N u0 p2 c-1 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + cN3H3 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 N u0 p1 c0 {1,S} {3,S} {5,S} @@ -990,3 +1034,12 @@ NH2OOH 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} + +HONHOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u1 p2 c0 {1,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 1fd0e13a7b..5ba2f5b85d 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -40,13 +40,16 @@ [Baulch1992a] D.L. 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Phys. 1998, 108, 5391-5397, doi: 10.1063/1.475971 +[Troe2023] C.J. Cobos, P. Glarborg, P. Marshall, J. Troe, Comb. Flame 2023, 257, 112374, doi: 10.1016/j.combustflame.2022.112374 [Varandas2005] P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g +[Wagner1998] J. Deppe, G. Friedrichs, A. Ibrahim, H.-J. Romming, H.Gg. Wagner, Berichte der Bunsengesellschaft für physikalische Chemie, 1998, 1474-1485, doi: 10.1002/bbpc.199800016 [Wang1982] O.I. Smith, S. Tseregounis, S-N. Wang, Int. J. Chem. Kin., 1982, 14(6), 679-697, doi: 10.1002/kin.550140610 +[Xu2021] Y. Li, S. Javoy, R. Mevel, X. Xu, Phys. Chem. Chem. Phys., 2021, 23, 585, doi: 10.1039/d0cp05131d [Yamaguchi1999] Y. Yamaguchi, Y. Teng, S. Shimomura, K. Tabata, E. Suzuki, J. Phys. Chem. A, 1999, 103(41), 8272-8278, doi: 10.1021/jp990985a [Yang2012] Y. Guan, B. Yang, J. Comp. Chem., 2012, 33(23), 1870-1879, doi: 10.1002/jcc.23020 """ @@ -199,6 +219,7 @@ Part of the "Thermal (Zeldovich) NO" mechanism 5.4 on p. 398 T range: 1750-4200 K +Also available from Han 2008 (https://doi.org/10.1142/S021963360800399X) [DeanBozz2000] (p. 231) give A = 6.4e+12 cm^3/(mol*s); n = 0.1; Ea = 21300 cal/mol, citing [Cohen1991] But [Cohen1991] says that this rate "cannot be fixed more precisely" than an upper boundary of 4.1e+10 (p. 95, k2a) [GRI] used a fit to low and high T expressions from Atkinson et al., (1989) J. Phys. Chem. Ref. Data 18 88 and Hanson et al., Combustion Chemistry , Springer-Verlag, N.Y., p. 361 @@ -1154,7 +1175,7 @@ entry( index = 54, - label = "O + HNCN <=> NH + NCO", + label = "HNCN + O <=> NH + NCO", degeneracy = 1, duplicate = True, kinetics = MultiArrhenius( @@ -1175,7 +1196,7 @@ entry( index = 55, - label = "O + HNCN <=> OH + NCN", + label = "HNCN + O <=> OH + NCN", degeneracy = 4, duplicate = True, kinetics = MultiArrhenius( @@ -1199,7 +1220,7 @@ entry( index = 56, - label = "O + HNCN <=> HN(O)CN", + label = "HNCN + O <=> HN(O)CN", degeneracy = 1, kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -1216,7 +1237,7 @@ entry( index = 57, - label = "O + HNCN <=> CN + HNO", + label = "HNCN + O <=> CN + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.32e+10, 'cm^3/(mol*s)'), n=0.62, Ea=(189, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009a]""", @@ -1365,48 +1386,56 @@ entry( index = 66, - label = "NCO + H2 <=> HNCO + H", + label = "HNCO + H <=> NCO + H2", degeneracy = 1, - kinetics = Arrhenius(A=(8.61e+12, 'cm^3/(mol*s)','+|-',1.46e+12), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K'), Tmin=(592, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Perry1985]""", + kinetics = Arrhenius(A=(1.46e+05, 'cm^3/(mol*s)'), n=2.53, Ea=(12941, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "Prompt NO, NCN subset" mechanism -k6 -T range: 592-913(-2000) K -Ea uncertainty: 17% -Shock Tube +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available in reverse from [Perry1985], k6, Ea uncertainty: 17%, Shock Tube: + kinetics = Arrhenius(A=(8.61e+12, 'cm^3/(mol*s)','+|-',1.46e+12), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K'), Tmin=(592, 'K'), Tmax=(2000, 'K')), """, ) entry( - index = 67, - label = "N2O <=> N2 + O", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(56099, 'cal/mol'), T0 = (1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K'))), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=67, + label="N2O <=> N2 + O", + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(7.9e+11, 's^-1'), n=0, Ea=(61540, 'cal/mol'), + T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K')), + arrheniusLow=Arrhenius(A=(9.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(60050, 'cal/mol'), + T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Lin2020]""", + longDesc= u""" Part of the "N2O Pathway" -Rate taken from: +CCSD(T)/CBS(TQ5)//CCSD(T)/aug-cc-pVTZ+d + +Also available from D&B +Originally took the rate from: Johnsson, J.E., Glarborg, P., & Dam-Johansen, K. (1992). 24th Symposium (International) on Combustion, p. 917 -As reported by Dean & Bozzelli, see 2.5.3 on p. 143 +see 2.5.3 on p. 143 Measured in a flow reactor with Ar as bath gas. T range: 1000-3000 K """, ) entry( - index = 68, - label = "O + N2O <=> N2 + O2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10810, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=68, + label="N2O + O <=> N2 + O2", + degeneracy=1, + kinetics=Arrhenius(A=(1.66e+12, 'cm^3/(mol*s)'), n=0, Ea=(11650, 'cal/mol'), + T0=(1, 'K'), Tmin=(988, 'K'), Tmax=(3340, 'K')), + shortDesc=u"""[Lin2020]""", + longDesc= u""" Part of the "N2O Pathway" -Rate taken from: +k3 + +Also available from D&B, originally taken from: Davidson, D.E, DiRosa, M.D., Chang, A.Y., & Hanson, R.K. (1991). 18th International Symposium on Shock Waves, Sendai, p. 813 As reported by Dean & Bozzelli, see 2.5.4 on p. 145 """, @@ -1414,7 +1443,7 @@ entry( index = 69, - label = "O + N2O <=> NO + NO", + label = "N2O + O <=> NO + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(23151, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[DeanBozz2000]""", @@ -1427,38 +1456,36 @@ """, ) -entry( - index = 70, - label = "H + N2O <=> HNNO", - degeneracy = 1, - kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), - elementary_high_p = True, - shortDesc = u"""[DeanBozz2000]""", - longDesc = -u""" -Part of the "N2O Pathway" -See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 -""", -) +# entry( +# index = 70, +# label = "N2O + H <=> NNOH", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1.0e+0, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'kcal/mol'), T0=(1, 'K')), +# elementary_high_p = True, +# shortDesc = u"""NPS""", +# longDesc = +# u""" +# The NNOH species does not exist +# see A.M. Mebel, C.C. Hsu, M.C. Lin, K. Morokuma, J. Chem. Phys. 103, 5640-5649, 1995, DOI: 10.1063/1.470546 +# +# However, a rate was given later by D&B: +# See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163: +# Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K') +# +# We could not optimize NNOH at neither of wb97xd/Def2TZVP, CBS-QB3, M062X/Def2TZVP. +# +# NNOH +# multiplicity 2 +# 1 N u1 p1 c0 {2,D} +# 2 N u0 p1 c0 {1,D} {3,S} +# 3 O u0 p2 c0 {2,S} {4,S} +# 4 H u0 p0 c0 {3,S} +# """, +# ) entry( index = 71, - label = "H + N2O <=> NNOH", - degeneracy = 1, - kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K')), - elementary_high_p = True, - shortDesc = u"""[DeanBozz2000]""", - longDesc = -u""" -Part of the "N2O Pathway" -See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 -""", -) - -entry( - index = 72, label = "HNNO <=> NH + NO", - degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.0e+15, 'cm^3/(mol*s)'), n=0, Ea=(49952, 'cal/mol'), T0 = (1, 'K'))), shortDesc = u"""[DeanBozz2000]""", @@ -1470,7 +1497,7 @@ ) entry( - index = 73, + index = 72, label = "HNNO <=> N2 + OH", degeneracy = 1, kinetics = ThirdBody( @@ -1484,7 +1511,7 @@ ) entry( - index = 74, + index = 73, label = "N2O + NO <=> N2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(5.26e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(46286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), @@ -1499,7 +1526,7 @@ ) entry( - index = 75, + index = 74, label = "N2O + OH <=> N2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(1.29e-02, 'cm^3/(mol*s)'), n=4.72, Ea=(36565, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), @@ -1516,7 +1543,7 @@ ) entry( - index = 76, + index = 75, label = "N2O + OH <=> HNO + NO", degeneracy = 1, kinetics = Arrhenius(A=(1.18e-04, 'cm^3/(mol*s)'), n=4.33, Ea=(25039, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), @@ -1531,7 +1558,7 @@ ) entry( - index = 77, + index = 76, label = "HNNO <=> O + NNH", degeneracy = 1, kinetics = ThirdBody( @@ -1545,7 +1572,7 @@ ) entry( - index = 78, + index = 77, label = "NNH + O <=> N2O + H", degeneracy = 1, kinetics = Arrhenius(A=(1.9e+14, 'cm^3/(mol*s)'), n=-0.274, Ea=(-22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1561,7 +1588,7 @@ ) entry( - index = 79, + index = 78, label = "NNH + O <=> N2 + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0.145, Ea=(-217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1574,7 +1601,7 @@ ) entry( - index = 80, + index = 79, label = "NNH + O <=> NH + NO", degeneracy = 1, kinetics = Arrhenius(A=(5.2e+11, 'cm^3/(mol*s)','+|-',2.6e+11), n=0.388, Ea=(-409, 'cal/mol','+|-',102), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1590,28 +1617,25 @@ ) entry( - index = 81, - label = "N2 + H <=> NNH", + index = 80, + label = "NNH <=> N2 + H", degeneracy = 1, - kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), + kinetics = Arrhenius(A=(7.68e+07, 's^-1'), n=1.73, Ea=(4282, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(25000, 'K')), elementary_high_p = True, - shortDesc = u"""[Varandas2005]""", + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "NNH Pathway" -T range: 300-25000 K -reaction -3 in [Varandas2005] -Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC -method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. -The paper reports a HO-RR rate, and a sum-over-states rate (where vib-rot aren't assumed to be independent). -The sum-over-states rate was taken here. -Added as a training reaction to R_Addition_MultipleBond + +Also available in reverse from [Varandas2005], reaction -3: + kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(25000, 'K')), """, ) entry( - index = 82, + index = 81, label = "N + NH <=> N2 + H", degeneracy = 1, kinetics = Arrhenius(A=(6.41e+11, 'cm^3/(mol*s)'), n=0.51, Ea=(18, 'cal/mol'), T0=(1, 'K')), @@ -1627,38 +1651,6 @@ entry( index = 83, - label = "N + NH <=> N + N + H", - degeneracy = 1, - kinetics = Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Varandas2005]""", - longDesc = -u""" -Part of the "NNH Pathway" -reaction 1 in [Varandas2005] -Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC -method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. -The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is -an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness. -""", -) - -entry( - index = 84, - label = "N + H2 <=> NH + H", - degeneracy = 1, - kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Hanson1990b]""", - longDesc = -u""" -Part of the "NNH Pathway" -See [Hanson1990b] R2; p. 860 -Shock Tube -Added as a training reaction to H_Abstraction -""", -) - -entry( - index = 85, label = "NNH + O2 <=> N2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.385, Ea=(-13, 'cal/mol'), @@ -1675,7 +1667,7 @@ ) entry( - index = 86, + index = 84, label = "NNH + H <=> H2 + N2", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), @@ -1689,8 +1681,8 @@ ) entry( - index = 87, - label = "NNH + OH <=> H2O + N2", + index = 85, + label = "NNH + OH <=> N2 + H2O", degeneracy = 1, kinetics = MultiArrhenius( arrhenius = [ @@ -1708,7 +1700,7 @@ ) entry( - index = 88, + index = 86, label='NH2 + H <=> NH3', kinetics=Troe( arrheniusHigh=Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1734,29 +1726,31 @@ ) entry( - index = 89, - label = "NH2 + H <=> NH + H2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(3650, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K')), - shortDesc = u"""[Hanson1990a]""", - longDesc = + index=87, + label="NH2 + H <=> NH + H2", + degeneracy=1, + kinetics=Arrhenius(A=(1.09e+05, 'cm^3/(mol*s)'), n=2.59, Ea=(1812, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Sarathy2020]""", + longDesc= u""" Part of the "NHx" subset -R9 in Table 1, p. 521 -T range: 2200-2800 K -Shock Tube -Train! +Table 6 (given in s^-1 units, probably an error?) +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available from [Hanson1990a], R9 in Table 1, p. 521: + kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(3650, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K')), """, ) entry( - index = 90, - label = "HNCO <=> NH + CO", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.26e+35, 'cm^3/(mol*s)'), n=-5.11, Ea=(110000, 'cal/mol'), T0 = (1, 'K'), Tmin=(1830, 'K'), Tmax=(3340, 'K'))), - shortDesc = u"""[Hanson1989]""", - longDesc = + index=88, + label="HNCO <=> NH + CO", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(3.26e+35, 'cm^3/(mol*s)'), n=-5.11, Ea=(110000, 'cal/mol'), + T0=(1, 'K'), Tmin=(1830, 'K'), Tmax=(3340, 'K'))), + shortDesc=u"""[Hanson1989]""", + longDesc= u""" Part of the "NHx" subset T range: 1830-3340 K @@ -1767,14 +1761,14 @@ ) entry( - index = 91, - label = "H + NCO <=> HNCO", - degeneracy = 1, - kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), - Tmin=(200, 'K'), Tmax=(2500, 'K')), - elementary_high_p = True, - shortDesc = u"""[Klippenstein2009b]""", - longDesc = + index=89, + label="H + NCO <=> HNCO", + degeneracy=1, + kinetics=Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p=True, + shortDesc=u"""[Klippenstein2009b]""", + longDesc= u""" Part of the "NHx" subset T range: 200-2500 K @@ -1789,7 +1783,7 @@ ) entry( - index = 92, + index = 90, label = "H + NCO <=> NCOH", degeneracy = 1, kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), @@ -1811,13 +1805,15 @@ ) entry( - index = 93, - label = "NH <=> N + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), T0 = (1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K'))), - shortDesc = u"""[Hanson1989]""", - longDesc = + index=91, + label="NH <=> N + H", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), + T0=(1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K')), + efficiencies={'[N]': 0}), + shortDesc=u"""[Hanson1989]""", + longDesc= u""" Part of the "NHx" subset T range: 3140-3320 K @@ -1828,7 +1824,24 @@ ) entry( - index = 94, + index=92, + label="N + NH <=> N + N + H", + degeneracy=1, + kinetics=Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Varandas2005]""", + longDesc= +u""" +Part of the "NNH Pathway" +reaction 1 in [Varandas2005] +Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC +method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. +The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is +an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness. +""", +) + +entry( + index = 93, label = "N2H4 + NO <=> N2H3 + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1845,7 +1858,7 @@ ) entry( - index = 95, + index = 94, label = "N2H4 + NO <=> NH2 + NH2NO", degeneracy = 1, kinetics = Arrhenius(A=(5.03e+01, 'cm^3/(mol*s)'), n=2.98, Ea=(35609, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1861,9 +1874,8 @@ ) entry( - index = 96, + index = 95, label = "N2H4 + NO2 <=> N2H3 + HNO2", - degeneracy = 1, kinetics = Arrhenius(A=(2.41e-02, 'cm^3/(mol*s)'), n=4.14, Ea=(7947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin2014a]""", longDesc = @@ -1878,7 +1890,7 @@ ) entry( - index = 97, + index = 96, label = "N2H3 + HNO <=> NH2NHNO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.65e-02, 'cm^3/(mol*s)'), n=3.82, Ea=(17780, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1894,8 +1906,8 @@ ) entry( - index = 98, - label = "N2H3 + HNO <=> N2H2 + HNOH", + index = 97, + label = "N2H3 + HNO <=> N2H2 + NHOH", degeneracy = 1, kinetics = Arrhenius(A=(4.85e-17, 'cm^3/(mol*s)'), n=8.15, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin2014a]""", @@ -1910,7 +1922,7 @@ ) entry( - index = 99, + index = 98, label = "N2H3 + HONO <=> NH2NHNO + OH", degeneracy = 1, kinetics = Arrhenius(A=(4.69e+00, 'cm^3/(mol*s)'), n=2.94, Ea=(15379, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1926,7 +1938,7 @@ ) entry( - index = 100, + index = 99, label = "N2H3 + HONO <=> N2H2 + H2O + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.79e-08, 'cm^3/(mol*s)'), n=5.51, Ea=(11112, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1942,20 +1954,24 @@ ) entry( - index = 101, - label='NH2 + NH2 <=> N2H4', + index = 100, + label='N2H4 <=> NH2 + NH2', kinetics=Troe( - arrheniusHigh=Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K')), - arrheniusLow=Arrhenius(A=(1.6e34, 'cm^6/(mol^2*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K')), - alpha=0.31, - T3=(1e-30, 'K'), - T1=(1e+30, 'K'), - efficiencies={'N#N': 1.0, '[Ar]': 0.5, '[O][O]': 0.61, 'N': 2.93}, + arrheniusHigh=Arrhenius(A=(7.6e+16, 's^-1'), n=-1.0, Ea=(66770, 'cal/mol'), T0=(1000, 'K')), + arrheniusLow=Arrhenius(A=(6.1e+20, 'cm^3/(mol*s)'), n=-7.3, Ea=(68540, 'cal/mol'), T0=(1000, 'K')), + alpha=0.29, + T3=(1460, 'K'), + T1=(21, 'K'), + T2=(13400, 'K'), + efficiencies={'N#N': 2.0, '[Ar]': 1.0, '[O][O]': 1.22, 'N': 5.86}, # [Glarborg2021] efficiencies time 2 ), elementary_high_p=True, - shortDesc=u"""[Glarborg2021]""", + shortDesc=u"""[Troe2023]""", longDesc= u""" +T range: 1100-2500 K, computed for Ar as bath gas + +Also available from [Glarborg2021]: Reaction 3, Table 2 taken form [Glarborg2021]. Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015]. Original values taken from [Klippenstein2009a], computed with the CCSD(T) method employing either the aug-cc-pvdz or aug-cc-pvtz basis set, adopted by [Glarborg2021] and calculated the relative third-body @@ -1976,7 +1992,7 @@ ) entry( - index = 102, + index = 101, label = "N2H4 <=> N2H3 + H", degeneracy = 1, kinetics = Lindemann( @@ -1995,7 +2011,7 @@ ) entry( - index = 103, + index = 102, label = "ONONO2 <=> NO2 + NO2", degeneracy = 1, kinetics = Lindemann( @@ -2014,7 +2030,7 @@ ) entry( - index = 104, + index = 103, label = "ONONO2 <=> NO + NO3", degeneracy = 1, kinetics = Lindemann( @@ -2033,23 +2049,27 @@ ) entry( - index = 105, - label = "N2H4 + NO2 <=> N2H3 + HONO", - degeneracy = 1, - kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Lin2014b]""", - longDesc = -u""" -Part of the "N2H4 + N2O4" subset -p. 267 -calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty -Also available from [Lin2014a], calculated at the CCSD(T)/CBS//CCSD level of theoty: - kinetics = Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K')), -""", + index=104, + label="N2H4 + NO2 <=> N2H3 + HONO", + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + Arrhenius(A=(3.28e-02, 'cm^3/(mol*s)'), n=4.00, Ea=(12917, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + ], + ), + shortDesc=u"""[Lin2014a]""", + longDesc= + u""" + Part of the "N2H4 + N2O4" subset + p. 78 + k3 + k5 (cis + tans HONO) + Also available from [Lin2014b]: + kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K')) + """, ) entry( - index = 106, + index = 105, label = "N2H4 + NO3 <=> N2H3 + HNO3", degeneracy = 1, kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), @@ -2072,7 +2092,7 @@ ) entry( - index = 107, + index = 106, label = "N2H4 + NO3 <=> HONO + N2H3O", degeneracy = 1, kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), @@ -2099,7 +2119,7 @@ ) entry( - index = 108, + index = 107, label = "N2H4 + N2O4 <=> HONO + NH2NHNO2", degeneracy = 1, kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), @@ -2115,7 +2135,7 @@ ) entry( - index = 109, + index = 108, label = "N2H4 + ONONO2 <=> HNO3 + NH2NHNO", degeneracy = 1, kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), @@ -2134,7 +2154,7 @@ ) entry( - index = 110, + index = 109, label = "NH2NHNO <=> N2H3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), @@ -2150,7 +2170,7 @@ ) entry( - index = 111, + index = 110, label = "N2H3 + NO2 <=> N2H2 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), @@ -2168,7 +2188,7 @@ ) entry( - index = 112, + index = 111, label = "N2H3 + NO2 <=> N2H2 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), @@ -2186,7 +2206,7 @@ ) entry( - index = 113, + index = 112, label = "N2H3 + NO2 <=> N2H3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), @@ -2204,7 +2224,7 @@ ) entry( - index = 114, + index = 113, label = "N2H3 + N2O4 <=> NH2NHNO2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), @@ -2219,7 +2239,7 @@ ) entry( - index = 115, + index = 114, label = "N2H3 + N2O4 <=> N2H2 + HONO + NO2", degeneracy = 1, kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), @@ -2234,7 +2254,7 @@ ) entry( - index = 116, + index = 115, label = "N2H3 + N2O4 <=> NH2NHONO + NO2", degeneracy = 1, kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), @@ -2249,7 +2269,7 @@ ) entry( - index = 117, + index = 116, label = "N2H3 + N2O4 <=> N2H3O + N2O3", degeneracy = 1, kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), @@ -2264,7 +2284,7 @@ ) entry( - index = 118, + index = 117, label = "N2H3O <=> NH3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), @@ -2281,24 +2301,32 @@ ) entry( - index = 119, - label = "N2H3O <=> NH2 + HNO", - degeneracy = 1, - kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(3000, 'K')), + index = 118, + label = "NH2 + HNO <=> N2H3O", + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius = [ + Arrhenius(A=(2.17e+32, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3237, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.86e+33, 'cm^3/(mol*s)'), n=-8.33, Ea=(-3239, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.04e+34, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3309, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.92e+35, 'cm^3/(mol*s)'), n=-8.36, Ea=(-3474, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.85e+36, 'cm^3/(mol*s)'), n=-8.40, Ea=(-3821, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.22e+37, 'cm^3/(mol*s)'), n=-8.46, Ea=(-4416, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), elementary_high_p = True, - shortDesc = u"""[Lin2014b]""", + shortDesc = u"""[Lin2009c]""", longDesc = u""" -Part of the "N2H4 + N2O4" subset -k15, p. 284 -T range: 300-3000 K, P = 1 atm -calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +k2, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) + +Also available from [Lin2014b], k15, p. 284, T range: 300-3000 K, P = 1 atm, CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) """, ) entry( - index = 120, + index = 119, label = "N2H3O <=> NH2NO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), @@ -2315,7 +2343,7 @@ ) entry( - index = 121, + index = 120, label = "N2H2 + NO2 <=> HONO + NNH", degeneracy = 1, kinetics = MultiArrhenius( @@ -2335,7 +2363,7 @@ ) entry( - index = 122, + index = 121, label = "N2H2 + N2O4 <=> HONO + NO2 + NNH", degeneracy = 1, kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), @@ -2351,7 +2379,7 @@ ) entry( - index = 123, + index = 122, label = "N2H2 + N2O4 <=> HONO + HNO2 + N2", degeneracy = 1, kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), @@ -2366,6 +2394,17 @@ """, ) +entry( + index = 123, + label = "N2H2 + O <=> NNH + OH", + kinetics = Arrhenius(A=(1.11e08, 'cm^3/(mol*s)'), n=1.62, Ea=(805, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + entry( index = 124, label = "N2H2 + OH <=> NNH + H2O", @@ -2536,7 +2575,7 @@ ) entry( - index = 1000, + index = 134, label = "CH3 + NO2 <=> CH3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(4.0e+13, 'cm^3/(mol*s)'), n=-0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2549,7 +2588,7 @@ ) entry( - index = 134, + index = 135, label = "CH3O + CH4 <=> CH3OH + CH3", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(16900, 'cal/mol'), T0=(1, 'K')), @@ -2564,7 +2603,7 @@ ) entry( - index = 135, + index = 136, label = "CH3O + NO2 <=> CH2O + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(6700, 'cal/mol'), T0=(1, 'K')), @@ -2579,7 +2618,7 @@ ) entry( - index = 136, + index = 137, label = "CH3O + NO <=> CH2O + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(5600, 'cal/mol'), T0=(1, 'K')), @@ -2594,7 +2633,7 @@ ) entry( - index = 137, + index = 138, label = "CH4 + NO <=> CH3 + HNO", degeneracy = 1, kinetics = Arrhenius(A=(7.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(65600, 'cal/mol'), T0=(1, 'K')), @@ -2609,7 +2648,7 @@ ) entry( - index = 138, + index = 139, label = "CH4 + NO <=> CH3 + HON", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+15, 'cm^3/(mol*s)'), n=0, Ea=(76300, 'cal/mol'), T0=(1, 'K')), @@ -2623,25 +2662,6 @@ """, ) -entry( - index = 139, - label='NH2 + HNO <=> NH3 + NO', - kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2021]""", - longDesc= -u"""Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from -[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009] -the potential energy surface of this reaction has been computed by single-point calculations at the -CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level. -Previously taken from [Lin1996a] in reverse. -Reaction Part of the "Thermal de-NOx" mechanism - k1 on p. 7519 - T range: 300-5000 K - calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory - Added as a training reaction to H_Abstraction -""", -) - entry( index = 140, label = 'NH2 + NO <=> NNH + OH', @@ -2649,9 +2669,11 @@ T0=(1, 'K')), shortDesc =u"""[Glarborg2021]""", longDesc = -u"""Reaction 5a, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from -[Altinay&Macdonald2015]. Original information taken from [Song&Golden2001] Shock tube experiments were -performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching +u""" +Reaction 5a, Table 2 +Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015]. +Original information taken from [Song&Golden2001] Shock tube experiments were +performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching ratio results data and the overall rate coefficient. Previously taken from [Lin1999a] @@ -2667,13 +2689,14 @@ T0=(1, 'K')), shortDesc = u"""[Glarborg2021]""", longDesc = -u"""Reaction 5b, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from -[Altinay&Macdonald2015]. Original information taken from [Song&Golden2001] Shock tube experiments were -performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching -ratio results data and the overall rate coefficient. +u""" +Reaction 5b, Table 2. Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015]. +Original information taken from [Song&Golden2001]. Shock tube experiments were performed behind reflected shockwaves +in a stainless steel shock tube. Rates were calculated using their branching ratio results data and the overall rate +coefficient. -Previously taken from [Lin1999a]. -Part of the "Thermal de-NOx" mechanism k1b T range: 300-2500 K +Also available from [Lin1999a]. +Part of the "Thermal de-NOx" mechanism """, ) @@ -2681,15 +2704,16 @@ index = 142, label = "NH2 + NO <=> N2O + H2", degeneracy = 1, - kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)','*|/',2), n=0, Ea=(15700, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')), - shortDesc = u"""[Hanson1981]""", + kinetics = Arrhenius(A=(4.52e+01, 'cm^3/(mol*s)'), n=2.056, Ea=(1879, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Klippenstein2000]""", longDesc = u""" Part of the "Thermal de-NOx" mechanism -k2 -Uncertainty: +100%, -70% -T range: 1680-2850 K -Shocktube measurement + +Fitted to a three-param Arrhenius expression manually from Fig. 12 in [Klippenstein2000] + +Also available from [Hanson1981], k2, Uncertainty: +100%, -70%, Shocktube measurement (ref 35 in [Klippenstein2000]), +but [Klippenstein2000] claim that the [Hanson1981] rate is too high by 2-3 orders of magnitude. """, ) @@ -2702,9 +2726,12 @@ longDesc = u""" Part of the "Thermal de-NOx" mechanism -calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level + +Miller2011 applied VRC-TST with CASPT2(7e,6o)/aug-cc-pVDZ energies: + kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)','*|/',3), n=-0.351, Ea=(-244, 'cal/mol'), T0=(1, 'K')), Also available from [Hanson1981], k3, Shock Tube, Uncertainty: +200%, -70%, T range: 1680-2850 K: kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')), +Also available from [Baulch2005], p. 937 """, ) @@ -2717,7 +2744,7 @@ longDesc = u""" Part of the "Thermal de-NOx" mechanism -calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level Also availabvle from [Bozzelli1994]: kinetics = Arrhenius(A=(6.1e+13, 'cm^3/(mol*s)'), n=-0.50, Ea=(120, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(4000, 'K')), T range: 300-4000 K, k2a, QRRK @@ -2726,14 +2753,14 @@ entry( index = 145, - label="NH2 + O2 <=> H2NO + O", + label="NH2 + O2 <=> NH2O + O", degeneracy=1, kinetics=Arrhenius(A=(2.6e+11, 'cm^3/(mol*s)'), n=0.4872, Ea=(29050, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Miller2011]""", longDesc= u""" Part of the "Thermal de-NOx" mechanism - calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level + calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level """, ) @@ -2746,7 +2773,7 @@ longDesc= u""" Part of the "Thermal de-NOx" mechanism - calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level + calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level """, ) @@ -2774,30 +2801,32 @@ index = 148, label = "NH2 + OH <=> NH + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(2.84e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-2246, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", + kinetics = Arrhenius(A=(4.04e+04, 'cm^3/(mol*s)'), n=2.52, Ea=(-616, 'cal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 300-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -Train! +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Both [Sarathy2020] and [Klippenstein2009a] reduced Ea by 2 kcal/mol +since the computed rates were significantly lower than experimental data. + +Also available from [Klippenstein2009a], Table 3, p. 10245, calculated at the CCSD(T) and CAS+1+2+QC level: + kinetics = Arrhenius(A=(2.84e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-2246, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), """, ) entry( index = 149, label='NH3 + O <=> NH2 + OH', - kinetics=Arrhenius(A=(4.43e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics=Arrhenius(A=(4.430e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc=u"""[Stagni2020]""", longDesc= -u"""Reaction 4, Table 1, Source: [Stagni2020].The rate of reaction was calculated with CCSD(T) level of theory -performed using Molpro 2010. Electronic structure calculations were performed determining structures and vibrational -frequencies at the M06-2X/aug-cc-pVTZ level and energies at the unrestricted CCSDIJT)/aug-cc-pVTZ level, corrected for -basis set size effect with the change of density fitted (DF) MP2 energies computed using aug-cc-pVQZ and aug-cc-pVTZ -basis sets. +u""" +Reaction 4, Table 1 +CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ Previously taken from [Klippenstein2009a]. @@ -2812,9 +2841,10 @@ entry( index = 150, - label = "NH2OH + OH <=> HNOH + H2O", + label = "NH2OH + OH <=> NHOH + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2828,9 +2858,10 @@ entry( index = 151, - label = "NH2OH + OH <=> H2NO + H2O", + label = "NH2OH + OH <=> NH2O + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2844,9 +2875,10 @@ entry( index = 152, - label = "NH2OH + NH2 <=> HNOH + NH3", + label = "NH2OH + NH2 <=> NHOH + NH3", degeneracy = 1, - kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2860,9 +2892,10 @@ entry( index = 153, - label = "NH2OH + NH2 <=> H2NO + NH3", + label = "NH2OH + NH2 <=> NH2O + NH3", degeneracy = 1, - kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2876,9 +2909,10 @@ entry( index = 154, - label = "NH2OH + NH <=> HNOH + NH2", + label = "NH2OH + NH <=> NHOH + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2892,9 +2926,10 @@ entry( index = 155, - label = "NH2OH + NH <=> H2NO + NH2", + label = "NH2OH + NH <=> NH2O + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2902,49 +2937,15 @@ Table 3, p. 10245 T range: 400-2500 K calculated at the (CCSD(T) and CAS+1+2+QC level -Train! """, ) entry( index = 156, - label = "NH + OH <=> H2O + N", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.59e+07, 'cm^6/(mol^2*s)'), n=1.737, Ea=(-576, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = -u""" -Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 200-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -Train! -""", -) - -entry( - index = 157, - label = "NH + OH <=> HNO + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.25e+14, 'cm^6/(mol^2*s)'), n=-0.376, Ea=(-46, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = -u""" -Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 200-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -""", -) - -entry( - index = 158, label = "NH + NH <=> N2H2", degeneracy = 1, - kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), - Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), elementary_high_p = True, shortDesc = u"""[Klippenstein2009a]""", longDesc = @@ -2958,10 +2959,11 @@ ) entry( - index = 159, + index = 157, label = "NH + NH <=> NH2 + N", degeneracy = 1, - kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2974,17 +2976,17 @@ ) entry( - index = 160, - label = "NH2 + NH <=> N2H2 + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=158, + label="NH2 + NH <=> N2H2 + H", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 -T range: 200-2500 K calculated at the (CCSD(T) and CAS+1+2+QC level Also available from [Hanson1990a]: kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2993,12 +2995,13 @@ ) entry( - index = 161, - label = "NH2 + NH <=> NH3 + N", - degeneracy = 1, - kinetics = Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=159, + label="NH2 + NH <=> NH3 + N", + degeneracy=1, + kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 @@ -3009,29 +3012,31 @@ ) entry( - index = 162, - label = "NH2 + NH2 <=> N2H2 + H2", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=160, + label="NH2 + NH2 <=> N2H2 + H2", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 500-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level +calculated at the CCSD(T) and CAS+1+2+QC level """, ) entry( - index = 163, - label = "NH2 + NH2 <=> H2NN(S) + H2", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=161, + label="NH2 + NH2 <=> H2NN(S) + H2", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 @@ -3041,17 +3046,18 @@ ) entry( - index = 164, - label = "NH2 + NH2 <=> NH3 + NH", - degeneracy = 1, - kinetics = Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=162, + label="NH2 + NH2 <=> NH3 + NH", + degeneracy=1, + kinetics=Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 300-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level +calculated at the CCSD(T) and CAS+1+2+QC level Also available from [Hanson1990a]: kinetics = Arrhenius(A=(5.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), R12 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube @@ -3062,10 +3068,9 @@ ) entry( - index = 165, + index = 163, label='NH3 + H <=> NH2 + H2', - kinetics=Arrhenius(A=(6.4e+05, 'cm^3/(mol*s)'), n=2.390, Ea=(10171, 'cal/mol'), - T0=(1, 'K')), + kinetics=Arrhenius(A=(6.4e+05, 'cm^3/(mol*s)'), n=2.390, Ea=(10171, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Glarborg2021]""", longDesc= u"""Reaction 10, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from @@ -3087,10 +3092,9 @@ ) entry( - index = 167, + index = 164, label='NH3 + OH <=> NH2 + H2O ', - kinetics=Arrhenius(A=(2.0e+06, 'cm^3/(mol*s)'), n=2.040, Ea=(566, 'cal/mol'), - T0=(1, 'K')), + kinetics=Arrhenius(A=(2.0e+06, 'cm^3/(mol*s)'), n=2.040, Ea=(566, 'cal/mol'), T0=(1, 'K')), shortDesc= u"""[Glarborg2021]""", longDesc= u"""Reaction 12, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from @@ -3110,10 +3114,11 @@ ) entry( - index = 168, + index = 165, label = "NH3 + NO2 <=> NH2 + HNO2", degeneracy = 1, - kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), shortDesc = u"""[Lin1996a]""", longDesc = u""" @@ -3125,14 +3130,15 @@ ) entry( - index = 169, - label = "NH2 + HONO <=> NH3 + NO2", - degeneracy = 1, - kinetics = Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Glarborg2022]""", - longDesc = + index=166, + label="NH2 + HONO <=> NH3 + NO2", + kinetics=Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Glarborg2022]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism +Also available from [Lin1997c] Glarborg slightly adjusted the rate by Lin to agree with a rate experiment Available in reverse from [Lin1996a] @@ -3152,18 +3158,18 @@ ) entry( - index = 170, + index = 167, label = "NH3 + NO3 <=> HNO3 + NH2", degeneracy = 1, kinetics = PDepArrhenius( - pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), - arrhenius = [ - Arrhenius(A=(2.57e+00, 'cm^3/(mol*s)'), n=3.61, Ea=(964, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(5.67e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(1598, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(4.61e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(1691, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(4.06e+00, 'cm^3/(mol*s)'), n=3.57, Ea=(1689, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(3.85e+00, 'cm^3/(mol*s)'), n=3.58, Ea=(1679, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(3.63e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(1669, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius=[ + Arrhenius(A=(2.57e+00, 'cm^3/(mol*s)'), n=3.61, Ea=(964, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.67e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(1598, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.61e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(1691, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.06e+00, 'cm^3/(mol*s)'), n=3.57, Ea=(1689, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.85e+00, 'cm^3/(mol*s)'), n=3.58, Ea=(1679, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.63e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(1669, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), ], ), shortDesc = u"""[Lin2010c]""", @@ -3178,18 +3184,18 @@ ) entry( - index = 171, - label = "HNO3 + NH2 <=> H2NO + HONO", + index = 168, + label = "HNO3 + NH2 <=> NH2O + HONO", degeneracy = 1, kinetics = PDepArrhenius( pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), arrhenius = [ - Arrhenius(A=(8.91e+04, 'cm^3/(mol*s)'), n=2.00, Ea=(24641, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(1.36e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(26390, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(5.09e+08, 'cm^3/(mol*s)'), n=0.99, Ea=(28353, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(1.73e+08, 'cm^3/(mol*s)'), n=1.17, Ea=(29562, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(7.17e+04, 'cm^3/(mol*s)'), n=2.19, Ea=(29870, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(3.46e-02, 'cm^3/(mol*s)'), n=4.04, Ea=(28946, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.91e+04, 'cm^3/(mol*s)'), n=2.00, Ea=(24641, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.36e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(26390, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.09e+08, 'cm^3/(mol*s)'), n=0.99, Ea=(28353, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.73e+08, 'cm^3/(mol*s)'), n=1.17, Ea=(29562, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.17e+04, 'cm^3/(mol*s)'), n=2.19, Ea=(29870, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.46e-02, 'cm^3/(mol*s)'), n=4.04, Ea=(28946, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), ], ), shortDesc = u"""[Lin2010c]""", @@ -3203,10 +3209,9 @@ ) entry( - index = 172, + index = 169, label='NH2 + NO2 <=> N2O + H2O', - kinetics=Arrhenius(A=(4.3e+17, 'cm^3/(mol*s)'), n=-1.874, Ea=(588, 'cal/mol'), - T0=(1, 'K')), + kinetics=Arrhenius(A=(4.3e+17, 'cm^3/(mol*s)'), n=-1.874, Ea=(588, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Glarborg2022]""", longDesc= u""" @@ -3228,10 +3233,9 @@ ) entry( - index = 173, - label = 'NH2 + NO2 <=> H2NO + NO', - kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), - T0=(1, 'K')), + index = 170, + label = 'NH2 + NO2 <=> NH2O + NO', + kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Glarborg2018]""", longDesc = u""" @@ -3253,7 +3257,7 @@ ) entry( - index = 174, + index = 171, label = "NH2 + NO2 <=> HNNO + OH", degeneracy = 1, duplicate = True, @@ -3279,12 +3283,12 @@ ) entry( - index = 175, + index = 172, label = "NO2 <=> NO + O", degeneracy = 1, kinetics = Lindemann( - arrheniusHigh = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), - arrheniusLow = Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))), + arrheniusHigh=Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), + arrheniusLow=Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))), elementary_high_p = True, shortDesc = u"""[Hanson1997]""", longDesc = @@ -3297,10 +3301,11 @@ ) entry( - index = 176, + index = 173, label = "NO2 + NO2 <=> NO + NO + O2", degeneracy = 1, - kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')), + kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), + T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')), shortDesc = u"""[Lin1998b]""", longDesc = u""" @@ -3311,10 +3316,11 @@ ) entry( - index = 177, + index = 174, label = "NO2 + NO2 <=> NO3 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), + kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), + T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), shortDesc = u"""[Hanson1997]""", longDesc = u""" @@ -3325,7 +3331,7 @@ ) entry( - index = 178, + index = 175, label = "HONO + NO2 <=> HNO3 + NO", degeneracy = 1, duplicate = True, @@ -3348,7 +3354,7 @@ ) entry( - index = 179, + index = 176, label = "HNO + NO2 <=> HONO + NO", degeneracy = 1, kinetics = Arrhenius(A=(7.847e+02, 'cm^3/(mol*s)'), n=3.1, Ea=(3882, 'cal/mol'), @@ -3368,7 +3374,7 @@ ) entry( - index = 180, + index = 177, label = "N2O + H <=> N2 + OH", degeneracy = 1, kinetics = Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=1.835, Ea=(13492, 'cal/mol'), T0=(1, 'K')), @@ -3384,10 +3390,11 @@ ) entry( - index = 181, + index = 178, label = "N2O + CO <=> N2 + CO2", degeneracy = 1, - kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), + T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Herron1991]""", longDesc = u""" @@ -3398,10 +3405,11 @@ ) entry( - index = 182, + index = 179, label = "NO2 + HCO <=> CO + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin1990]""", longDesc = u""" @@ -3412,10 +3420,11 @@ ) entry( - index = 183, + index = 180, label = "HONO + H <=> H2 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), + kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), shortDesc = u"""[Lin1997a]""", longDesc = u""" @@ -3427,11 +3436,12 @@ ) entry( - index = 184, + index = 181, label = "NO <=> N + O", degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(148000, 'cal/mol'), T0 = (1, 'K'), Tmin=(2400, 'K'), Tmax=(6200, 'K')), + arrheniusLow = Arrhenius(A=(9.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(148000, 'cal/mol'), + T0=(1, 'K'), Tmin=(2400, 'K'), Tmax=(6200, 'K')), efficiencies={'N#N': 1.5, 'O=C=O': 2.5}), shortDesc = u"""[Herron1991]""", longDesc = @@ -3444,10 +3454,11 @@ ) entry( - index = 185, + index = 182, label = "NO2 + HCO <=> H + CO2 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin1990]""", longDesc = u""" @@ -3458,41 +3469,11 @@ ) entry( - index = 186, - label = "HNO + H <=> NO + H2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Page1992]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 200-3000 K -calculations done at the CASSCF//(CASSCF and CISD) levels of theory -Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K: - kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')), -Added as a training reaction to H_Abstraction -""", -) - -entry( - index = 187, + index = 183, label = "HONO + H <=> OH + HNO", degeneracy = 1, - kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), - shortDesc = u"""[Lin1997a]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 300-3500 K -G2 and BAC-MP4 -""", -) - -entry( - index = 188, - label = "HONO + H <=> H2O + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(8.13e+06, 'cm^3/(mol*s)'), n=1.89, Ea=(3847, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), + kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), shortDesc = u"""[Lin1997a]""", longDesc = u""" @@ -3503,10 +3484,11 @@ ) entry( - index = 189, + index = 184, label = "HONO + HONO <=> H2O + NO2 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), shortDesc = u"""[Lin1998c]""", longDesc = u""" @@ -3517,10 +3499,11 @@ ) entry( - index = 190, + index = 185, label = "HNO3 + H <=> H2 + NO3", degeneracy = 1, - kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1997b]""", longDesc = u""" @@ -3532,10 +3515,11 @@ ) entry( - index = 191, + index = 186, label = "HNO3 + H <=> OH + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1997b]""", longDesc = u""" @@ -3547,10 +3531,11 @@ ) entry( - index = 192, + index = 187, label = "HNO3 + H <=> H2O + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1997b]""", longDesc = u""" @@ -3561,85 +3546,74 @@ ) entry( - index = 193, - label = "HNNO2 <=> N2O + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(2000, 'K')), - elementary_high_p = True, - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-2000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k1b_inf, p. 8892 -k_inf was taken. the study also reports k_200atm and k_1atm. -""", -) + index=188, + label="HNNO2 <=> NO2 + NH", + kinetics=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + elementary_high_p=True, + shortDesc=u"""[Lin1998d]""", + longDesc= + u""" + Part of the "NOx" subset + k1a,inf + B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) -entry( - index = 194, - label = "NH + NO2 <=> HNNO2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(3000, 'K')), - elementary_high_p = True, - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-3000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k3a, p. 8893 -No stabilization at low pressures, only K3a_inf is given (k3a_low = 0) -reverse rate also available from the same study (k1a) -Added as a training reaction to Birad_R_Recombination -""", + [Lin1998d] gave k1a,inf and k1a,1atm. We can fit it into Lindemann form: + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + # arrheniusLow=Arrhenius(A=(6.09e+44, 's^-1'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), # given in s^-1 units, converted below + arrheniusLow=Arrhenius(A=(5.06e+40, 'cm^3/(mol*s)'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + arrheniusLow (k1a,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units + P/RT = 12.0e+03 cm^3/(mol*K) / T + """, ) entry( - index = 195, - label = "NH + NO2 <=> N2O + OH", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.08e+13, 'cm^6/(mol^2*s)'), n=-0.49, Ea=(715, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'))), - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-3000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k3b, p. 8893 -No production of N2O at the high pressure limit (k3b_inf = 0) -""", + index=189, + label="HNNO2 <=> N2O + OH", + kinetics=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + elementary_high_p=True, + shortDesc=u"""[Lin1998d]""", + longDesc= + u""" + Part of the "NOx" subset + k1b,inf + + [Lin1998d] gave k1a,inf and k1a,1atm. We can fit it into Lindemann form: + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + # arrheniusLow=Arrhenius(A=(1.36e+54, 's^-1'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), # given in s^-1 units, converted below + arrheniusLow=Arrhenius(A=(1.13e+50, 'cm^3/(mol*s)'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + arrheniusLow (k1a,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units + P/RT = 12.0e+03 cm^3/(mol*K) / T + + """, ) entry( - index = 196, - label = "NH + NO2 <=> HNO + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Lin1998d]""", - longDesc = + index=190, + label="NO2 + NH <=> HNO + NO", + degeneracy=1, + kinetics=Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[Lin1998d]""", + longDesc= u""" Part of the "NOx" subset -T range: 300-3000 K calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory k4, p. 8894 """, ) entry( - index = 197, - label = "HCO + HNO <=> CH2O + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Lin2004]""", - longDesc = + index=191, + label="HCO + HNO <=> CH2O + NO", + degeneracy=1, + kinetics=Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[Lin2004]""", + longDesc= u""" Part of the "NOx" subset -T range: 200-3000 K calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory k1, p. 211 Added as a training reaction to H_Abstraction @@ -3647,10 +3621,11 @@ ) entry( - index = 198, - label = "HCO + HNO <=> H2NO + CO", + index = 192, + label = "HCO + HNO <=> NH2O + CO", degeneracy = 1, - kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" @@ -3662,17 +3637,18 @@ ) entry( - index = 199, - label = "HCO + HNO <=> HNOH + CO", + index = 193, + label = "HCO + HNO <=> NHOH + CO", degeneracy = 1, - kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), + T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" Part of the "NOx" subset T range: 1000-3000 K calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory -k4(HNOH+CO), p. 213 +k4(NHOH+CO), p. 213 The Low T (200-400 K) rate is: kinetics = Arrhenius(A=(1.04e-07, 'cm^3/(mol*s)'), n=6.23, Ea=(-3291, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(400, 'K')), @@ -3682,10 +3658,11 @@ ) entry( - index = 200, + index = 194, label = "HCO + NO <=> HNO + CO", degeneracy = 1, - kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2005c]""", longDesc = u""" @@ -3699,10 +3676,11 @@ ) entry( - index = 201, + index = 195, label = "NH3 + HNO3 <=> H2NNO2 + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1998e]""", longDesc = u""" @@ -3713,7 +3691,7 @@ ) entry( - index = 202, + index = 196, label = "NH3 + HNO3 <=> H2NONO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2.32e+01, 'cm^3/(mol*s)'), n=3.50, Ea=(44930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -3727,7 +3705,7 @@ ) entry( - index = 203, + index = 197, label = "CH2O + NO2 <=> HCO + HONO", degeneracy = 3, kinetics = Arrhenius(A=(1.42e-07, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), @@ -3744,7 +3722,7 @@ ) entry( - index = 204, + index = 198, label = "CH2O + NO2 <=> HCO + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(1.07e-01, 'cm^3/(mol*s)'), n=4.22, Ea=(19852, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), @@ -3759,7 +3737,7 @@ ) entry( - index = 205, + index = 199, label = "HONO + O3 <=> HNO3 + O2", degeneracy = 1, duplicate = True, @@ -3780,7 +3758,7 @@ ) entry( - index = 206, + index = 200, label = "O3 <=> O2 + O", degeneracy = 1, kinetics = ThirdBody( @@ -3795,7 +3773,7 @@ ) entry( - index = 207, + index = 201, label = "HONO + NH3 <=> NH2NO + H2O", degeneracy = 1, duplicate = True, @@ -3816,7 +3794,7 @@ ) entry( - index = 208, + index = 202, label = "HNO3 + OH <=> H2O + NO3", degeneracy = 1, kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin=(750, 'K'), Tmax=(1500, 'K')), @@ -3832,9 +3810,8 @@ ) entry( - index = 209, - label = "OH + NO2 <=> HNO3", - degeneracy = 1, + index = 203, + label = "NO2 + OH <=> HNO3", kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3118, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -3843,16 +3820,15 @@ longDesc = u""" Part of the "NOx" subset -k_inf_a on p. 44 -T range: 200-2000 K Also available from [Lin1998a] at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory, T range: 300-2000 K (k_inf_a on p. 44): kinetics = Arrhenius(A=(1.45e+13, 'cm^3/(mol*s)'), n=0, Ea=(-477, 'cal/mol'), T0=(1, 'K')), +Also available from J. Troe, J. Phys. Chem. A, 2012, 116(24), 6387-6393, doi: 10.1021/jp212095n for 220-430 K """, ) entry( - index = 210, - label = "OH + NO2 <=> HOONO", + index = 204, + label = "NO2 + OH <=> HOONO", degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), @@ -3868,7 +3844,7 @@ ) entry( - index = 211, + index = 205, label = "NO2 + OH <=> NO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(2.00e+06, 'cm^3/(mol*s)'), n=2.00, Ea=(3000, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -3884,11 +3860,13 @@ Also available from [Troe1975]: kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(1700, 'K')), + +Also available from Baulch et al., J.Phys. Chem. Ref. Data, 2005, 34: 757-1397 """, ) entry( - index = 212, + index = 206, label = "NO2 + CO <=> NO + CO2", degeneracy = 1, kinetics = Arrhenius(A=(8.91e+13, 'cm^3/(mol*s)'), n=0, Ea=(67200, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), @@ -3902,42 +3880,45 @@ ) entry( - index = 213, - label = "NH + O2 <=> HNO + O", - degeneracy = 1, - kinetics = Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), - shortDesc = u"""[Miller1992]""", - longDesc = + index=207, + label="HNCO + O <=> NCO + OH", + kinetics=Arrhenius(A=(3.63e+03, 'cm^3/(mol*s)'), n=2.88, Ea=(10107, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Sarathy2020]""", + longDesc= u""" -Part of the "NOx" subset -T range: 300-3300 K -k3 -BAC-MP4 +Part of the "Prompt NO, NCN subset" mechanism +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) """, ) entry( - index = 214, - label = "NH + O2 <=> NO + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), - shortDesc = u"""[Miller1992]""", - longDesc = + index=208, + label="NH + O2 <=> NO + OH", + kinetics=Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), + shortDesc=u"""[Miller1992]""", + longDesc= u""" Part of the "NOx" subset -T range: 300-3300 K k4 BAC-MP4 + +Also available from R. Talipov et al., J. Phys. Chem. A 2009, 113(23), 6468-6476, doi: 10.1021/jp902527a +which suggests a significantly lower rate (see rate coefficient on NIST kinetics) +Experimental data (though old) agree with the [Miller1992] rate. + +NOx2018 suggest a different rate, similar to ours but lower above 1100 K, we can consider shifting to that: +NH+O2=HNO+O 2.4E13 0.000 13850 +! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 +! Final value used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 """, ) entry( - index = 215, - label = "N2O5 + H2O <=> HNO3 + HNO3", - degeneracy = 1, - kinetics = Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')), - shortDesc = u"""[Marshall2014]""", - longDesc = + index=209, + label="N2O5 + H2O <=> HNO3 + HNO3", + kinetics=Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')), + shortDesc=u"""[Marshall2014]""", + longDesc= u""" Part of the "NOx" subset p. 11413 @@ -3947,7 +3928,7 @@ ) entry( - index = 216, + index = 210, label = "CN + OH <=> NCO + H", degeneracy = 1, kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1250, 'K'), Tmax=(1863, 'K')), @@ -3962,7 +3943,7 @@ ) entry( - index = 217, + index = 211, label = "HCN + O <=> NH + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+08, 'cm^3/(mol*s)'), n=1.21, Ea=(7650, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), @@ -3976,37 +3957,74 @@ ) entry( - index = 218, - label = "HCN + H <=> H2 + CN", + index = 212, + label = "HCN + H <=> CN + H2", degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), - shortDesc = u"""[Herron1991]""", + kinetics = Arrhenius(A=(2.09e+09, 'cm^3/(mol*s)'), n=1.92, Ea=(26229, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "HCN" subset -T range: 300-1000 K -Reviewed by Bailch et al. 1981, as reported by [Herron1991] p. 654 -Added as a training reaction to H_Abstraction +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available from [Herron1991], Reviewed by Bailch et al. 1981, as reported by [Herron1991] p. 654 """, ) entry( - index = 219, - label = "HCN + OH <=> H2O + CN", + index = 213, + label = "HCN + OH <=> CN + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(2.2e+07, 'cm^3/(mol*s)'), n=1.5, Ea=(7724, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), - shortDesc = u"""[Herron1991]""", + kinetics = Arrhenius(A=(7.69e+03, 'cm^3/(mol*s)'), n=2.78, Ea=(13054, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "HCN" subset -T range: 298-2840 K -Review and reccomendation, p. 656, 13,5(a) -Added as a training reaction to H_Abstraction +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available from [Herron1991], review and recommendation, p. 656, 13,5(a) """, ) entry( - index = 220, + index = 214, + label = "HCN + HO2 <=> CN + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.61e+04, 'cm^3/(mol*s)'), n=2.54, Ea=(41604, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 215, + label = "HCN + O2 <=> CN + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.56e+08, 'cm^3/(mol*s)'), n=2.29, Ea=(88454, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 216, + label = "HNCO + OH <=> NCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.15e+00, 'cm^3/(mol*s)'), n=3.64, Ea=(1182, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 217, label = "HCN + OH <=> H + NCOH", degeneracy = 1, kinetics = Arrhenius(A=(3.2e+04, 'cm^3/(mol*s)'), n=2.45, Ea=(12120, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), @@ -4020,7 +4038,7 @@ ) entry( - index = 221, + index = 218, label = "HCN + OH <=> NH2 + CO", degeneracy = 1, kinetics = Arrhenius(A=(7.83e-04, 'cm^3/(mol*s)'), n=4.00, Ea=(4000, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), @@ -4036,7 +4054,7 @@ ) entry( - index = 222, + index = 219, label = "HCN + OH <=> H + HNCO", degeneracy = 1, kinetics = Arrhenius(A=(5.6e-06, 'cm^3/(mol*s)'), n=4.71, Ea=(-493, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), @@ -4050,7 +4068,32 @@ ) entry( - index = 223, + index = 220, + label = "HCN + O <=> CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.57e+08, 'cm^3/(mol*s)'), n=1.82, Ea=(27825, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 221, + label = "HCN <=> HNC", + kinetics = Arrhenius(A=(8.98e+10, 's^-1'), n=0.92, Ea=(42512, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +Part of the "HCN" subset +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 222, label = "CH4 + NO2 <=> HONO + CH3", degeneracy = 1, kinetics = Arrhenius(A=(1.71e+13, 'cm^3/(mol*s)'), n=0, Ea=(32450, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), @@ -4069,7 +4112,7 @@ ) entry( - index = 224, + index = 223, label = "CH4 + NO2 <=> HNO2 + CH3", degeneracy = 1, kinetics = Arrhenius(A=(1.985e+13, 'cm^3/(mol*s)'), n=0, Ea=(36685, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), @@ -4087,7 +4130,7 @@ ) entry( - index = 225, + index = 224, label = "C2H5ONO <=> CH3CHO + HNO", degeneracy = 1, kinetics = Arrhenius(A=(9.85e+15, 's^-1'), n=0, Ea=(41760, 'cal/mol'), T0=(1, 'K'), @@ -4103,7 +4146,6 @@ The A factor is taken from the reaction C2H5ONO <=> C2H5O + NO The latter is given in reverse in the Nitrogen_Glarborg_Zhang_et_al library: entry( - index = 669, label = "CH3CH2O + NO <=> CH3CH2ONO", degeneracy = 1, kinetics = Troe( @@ -4131,7 +4173,7 @@ ) entry( - index = 226, + index = 225, label = "HCCO + NO <=> HCNO + CO", degeneracy = 1, kinetics = Arrhenius(A=(8.43e+12, 'cm^3/(mol*s)','+|-',1.2e+12), n=0, Ea=(636, 'cal/mol','+|-',60), @@ -4146,7 +4188,7 @@ ) entry( - index = 227, + index = 226, label = "HCCO + NO <=> HCN + CO2", degeneracy = 1, kinetics = Arrhenius(A=(3.45e+17, 'cm^3/(mol*s)','*|/',1.56), n=-1.65, Ea=(782, 'cal/mol','+|-',75), @@ -4163,7 +4205,7 @@ ) entry( - index = 228, + index = 227, label = "C3H8 + NO2 <=> iC3H7 + HONO", degeneracy = 2, kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(33.8, 'kcal/mol'), @@ -4178,7 +4220,7 @@ ) entry( - index = 229, + index = 228, label = "C3H8 + NO2 <=> iC3H7 + HNO2", degeneracy = 2, kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(30.3, 'kcal/mol'), @@ -4192,7 +4234,7 @@ ) entry( - index = 230, + index = 229, label = "tC4H10 + NO2 <=> tC4H9 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(31.9, 'kcal/mol'), @@ -4207,7 +4249,7 @@ ) entry( - index = 231, + index = 230, label = "tC4H10 + NO2 <=> tC4H9 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(27.6, 'kcal/mol'), @@ -4221,7 +4263,7 @@ ) entry( - index = 232, + index = 231, label = "C6H6 + NO2 <=> C6H5 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(43.0, 'kcal/mol'), @@ -4236,7 +4278,7 @@ ) entry( - index = 233, + index = 232, label = "C6H6 + NO2 <=> C6H5 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(42.2, 'kcal/mol'), @@ -4250,7 +4292,7 @@ ) entry( - index = 234, + index = 233, label = 'N2H4 + NH <=> N2H3 + NH2', elementary_high_p = True, kinetics = Arrhenius(A=(6.09e+01, 'cm^3/(mol*s)'), n=3.61, Ea=(24.3, 'kJ/mol'), @@ -4262,13 +4304,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol Added as training reaction to H-Abstraction """, ) entry( - index = 235, + index = 234, label = 'N2H4 + H2NN(S) <=> N4', elementary_high_p = True, kinetics = Arrhenius(A=(4.73e-01, 'cm^3/(mol*s)'), n=3.55, Ea=(50.6, 'kJ/mol'), @@ -4280,12 +4321,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.23644, dn = +|- 0.0264761, dEa = +|- 0.200697 kJ/mol """, ) entry( - index = 236, + index = 235, label = 'N2H4 + H2NN(S) <=> N4c23', elementary_high_p = True, kinetics = Arrhenius(A=(2.29e+00, 'cm^3/(mol*s)'), n=2.96, Ea=(55.4, 'kJ/mol'), @@ -4297,12 +4337,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.23663, dn = +|- 0.0264574, dEa = +|- 0.202208 kJ/mol """, ) entry( - index = 237, + index = 236, label = 'N4 <=> NH3 + NH2NHN', elementary_high_p = True, kinetics = Arrhenius(A=(3.00e+12, 's^-1'), n=0.83, Ea=(178.7, 'kJ/mol'), @@ -4314,13 +4353,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.33413, dn = +|- 0.105743, dEa = +|- 0.801565 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) entry( - index = 238, + index = 237, label = 'N4c23 <=> NH3 + NH2NNH', elementary_high_p = True, kinetics = Arrhenius(A=(4.30e+13, 's^-1'), n=0.26, Ea=(38.7, 'kJ/mol'), @@ -4332,13 +4370,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.173, dn = +|- 0.0199062, dEa = +|- 0.150895 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) entry( - index = 239, + index = 238, label = 'N2H3 + N2H3 <=> N2H4 + H2NN(S)', elementary_high_p = True, kinetics = Arrhenius(A=(1.11e-01, 'cm^3/(mol*s)'), n=3.21, Ea=(-1.5, 'kJ/mol'), @@ -4350,12 +4387,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.02199, dn = +|- 0.00271314, dEa = +|- 0.0205664 kJ/mol """, ) entry( - index = 240, + index = 239, label = 'NH2NHN <=> NH3 + N2', elementary_high_p = True, allow_max_rate_violation=True, @@ -4368,13 +4404,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.36471, dn = +|- 0.107367, dEa = +|- 0.813875 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) entry( - index = 241, + index = 240, label = 'NH2NNH <=> NH3 + N2', elementary_high_p = True, kinetics = Arrhenius(A=(4.90e+09, 's^-1'), n=1.34, Ea=(142.2, 'kJ/mol'), @@ -4386,30 +4421,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.61639, dn = +|- 0.0584997, dEa = +|- 0.583637 kJ/mol Added as training reaction to 1,3_NH3_elimination """, ) entry( - index = 242, - label = 'N2H3 + NH2 <=> H2NN(T) + NH3', - kinetics = Arrhenius(A=(3.10e+00, 'cm^3/(mol*s)'), n=3.43, Ea=(-8.2, 'kJ/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" -Calculated by alongd (xq1453) -opt, freq: wB97x-D3/6-311++G(3df,3pd) -sp: CCSD(T)-F12a/aug-cc-pVTZ -rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol -Added as training reaction to H-Abstraction -""", -) - -entry( - index = 244, + index = 241, label = 'N3 <=> H2NN(S) + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=1.14, Ea=(177.1, 'kJ/mol'), @@ -4426,7 +4443,7 @@ ) entry( - index = 245, + index = 242, label = 'NH2NHN <=> NH2NNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.50e+08, 's^-1'), n=1.44, Ea=(168.1, 'kJ/mol'), @@ -4438,12 +4455,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.73206, dn = +|- 0.0669199, dEa = +|- 0.667643 kJ/mol """, ) entry( - index = 246, + index = 243, label = 'N3 <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(1.40e+09, 's^-1'), n=0.92, Ea=(213.3, 'kJ/mol'), @@ -4460,7 +4476,7 @@ ) entry( - index = 247, + index = 244, label = 'N3c <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(6.57e+11, 's^-1'), n=0.57, Ea=(41.2, 'kJ/mol'), @@ -4476,7 +4492,7 @@ ) entry( - index = 248, + index = 245, label = 'N3 <=> N3c', elementary_high_p = True, kinetics = Arrhenius(A=(7.94e+09, 's^-1'), n=0.85, Ea=(103.9, 'kJ/mol'), @@ -4492,7 +4508,7 @@ ) entry( - index = 249, + index = 246, label = 'N4 <=> NH2NNH + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(7.70e+10, 's^-1'), n=0.84, Ea=(214.1, 'kJ/mol'), @@ -4504,13 +4520,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 3.06808, dn = +|- 0.139852, dEa = +|- 1.06012 kJ/mol Added as training reaction to 1,3_NH3_elimination """, ) entry( - index = 250, + index = 247, label = 'H2NN(T) <=> H2NN(S)', elementary_high_p = True, kinetics = Arrhenius(A=(1e+12, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -4522,7 +4537,7 @@ ) entry( - index = 251, + index = 248, label = 'H2NN(S) <=> N2H2', elementary_high_p = True, kinetics = Arrhenius(A=(3.77e+07, 's^-1'), n=1.75, Ea=(179.2, 'kJ/mol'), @@ -4533,12 +4548,11 @@ Calculated by alongd (xc1097) opt, freq: B3LYP/6-311G(2d,d,p) sp: CCSD(T)-F12/cc-pVTZ -Fitted to 51 data points; dA = *|/ 2.61343, dn = +|- 0.117033, dEa = +|- 1.16761 kJ/mol """, ) entry( - index = 252, + index = 249, label = 'N4c12 <=> N4c23', elementary_high_p = True, kinetics = Arrhenius(A=(1.74e+10, 's^-1'), n=0.91, Ea=(74.4, 'kJ/mol'), @@ -4550,12 +4564,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.65741, dn = +|- 0.121925, dEa = +|- 0.924226 kJ/mol """, ) entry( - index = 253, + index = 250, label = 'N4 <=> N4c12', elementary_high_p = True, kinetics = Arrhenius(A=(7.90e+11, 's^-1'), n=0.59, Ea=(158.6, 'kJ/mol'), @@ -4567,12 +4580,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.24889, dn = +|- 0.0277259, dEa = +|- 0.210171 kJ/mol """, ) entry( - index = 254, + index = 251, label = 'NH2NNH <=> NHNHNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.47e+09, 's^-1'), n=1.03, Ea=(258.0, 'kJ/mol'), @@ -4584,12 +4596,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol """, ) entry( - index = 255, + index = 252, label = 'cN3H3 <=> NHNHNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.23e+12, 's^-1'), n=0.56, Ea=(132.2, 'kJ/mol'), @@ -4601,73 +4612,97 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol """, ) entry( - index = 256, - label = 'N2H4 <=> NH3NH', - elementary_high_p = True, - kinetics = Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -Tautomerization of Hydrazine into iminoammonium -CCSD(T)//CBS-QB3 -Table 3, R2 -""", + index=253, + label='N2H4 <=> NH3NH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + Tautomerization of Hydrazine into iminoammonium + CCSD(T)//CBS-QB3 + Table 3, R2 + """, ) entry( - index = 257, - label = 'N2H4 <=> H2NN(S) + H2', - elementary_high_p = True, - kinetics = Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R3 -""", + index=254, + label='N2H4 <=> H2NN(S) + H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R3 + """, ) entry( - index = 258, - label = 'N2H4 <=> N2H2 + H2', - elementary_high_p = True, - kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R3 -Employed a lower TS1 calculated at CBS-QB3. -Also, a rate constant with a higher TS1 was showed in Table 3. - kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), -""", + index=255, + label='N2H4 <=> N2H2 + H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R3 + Employed a lower TS1 calculated at CBS-QB3. + Also, a rate constant with a higher TS1 was showed in Table 3. + kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + """, ) entry( - index = 259, - label = 'NH3NH <=> NH3 + NH', - elementary_high_p = True, - kinetics = Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R5 -""", + index=256, + label="N2H4 + NH2 <=> N2H3 + NH3", + degeneracy=1, + kinetics=Arrhenius(A=(3.79e+01, 'cm^3/(mol*s)'), n=3.44, Ea=(-574, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2023]""", + longDesc= + u""" + CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) + R1 + """, ) entry( - index = 260, + index=257, + label="N2H4 + H <=> NH3 + NH2", + degeneracy=1, + kinetics=Arrhenius(A=(3.01e+05, 'cm^3/(mol*s)'), n=2.07, Ea=(8012, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2023]""", + longDesc= + u""" + CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) + """, +) + +entry( + index=258, + label='NH3NH <=> NH3 + NH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R5 + """, +) + +entry( + index = 259, label = 'NH3NH <=> N2H2 + H2', elementary_high_p = True, kinetics = Arrhenius(A=(5.75e+10, 's^-1'), n=1.01, Ea=(33.8, 'kcal/mol'), @@ -4685,7 +4720,7 @@ ) entry( - index = 261, + index = 260, label = 'NH3NH <=> N2H3 + H', elementary_high_p = True, kinetics = Arrhenius(A=(3.37e+2, 's^-1'), n=2.82, Ea=(2.2, 'kcal/mol'), @@ -4699,7 +4734,7 @@ ) entry( - index = 262, + index = 261, label = 'N2H2 + H2 <=> N2 + H2 + H2', kinetics = Arrhenius(A=(3.22e+6, 'cm^3/(mol*s)'), n=1.80, Ea=(21.4, 'kcal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -4713,7 +4748,7 @@ ) entry( - index = 263, + index = 262, label = 'NH3NH + H2 <=> NH3 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(9.03e+5, 'cm^3/(mol*s)'), n=2.59, Ea=(22.9, 'kcal/mol'), @@ -4727,7 +4762,7 @@ ) entry( - index = 264, + index = 263, label = 'NH2 + N2H2(T) <=> NH + N2H3', elementary_high_p = True, kinetics = Arrhenius(A=(4.22e-02, 'cm^3/(mol*s)'), n=4.05, Ea=(52.1, 'kJ/mol'), @@ -4739,12 +4774,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol """, ) entry( - index = 265, + index = 264, label = 'H2NN(S) + NH3 <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(2.07e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(31.1, 'kJ/mol'), @@ -4756,12 +4790,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.10125, dn = +|- 0.0117499, dEa = +|- 0.117226 kJ/mol """, ) entry( - index = 266, + index = 265, label = 'H2NN(S) + O <=> NH2 + NO', kinetics = Arrhenius(A=(3.2e+09, 'cm^3/(mol*s)'), n=1.03, Ea=(684.38, 'cal/mol'), T0=(1, 'K')), @@ -4776,7 +4809,7 @@ ) entry( - index = 267, + index = 266, label = 'H2NN(S) + O <=> OH + NNH', kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(226.45, 'cal/mol'), T0=(1, 'K')), @@ -4791,10 +4824,10 @@ ) entry( - index = 268, + index = 267, label = 'NH2 + HO2 <=> HNO + H2O', - kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-1864, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-938, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2022]""", longDesc = u""" @@ -4808,34 +4841,10 @@ important branching reactions. """, ) + entry( - index = 269, - label = 'HNO + O2 <=> NO + HO2', - kinetics = Arrhenius(A=(2.0e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Glarborg2021]""", - longDesc = -u""" -Reaction 8, Table 2. Experimental work re-interpreted using direct measurements from -[Altinay&Macdonald2015]. Original data based on [DeanBozz2000]""", -) - -entry( - index = 270, - label = 'H2NO + O2 <=> HNO + HO2', - duplicate=True, - kinetics = Arrhenius (A=(1.110e0, 'cm^3/(mol*s)'), n=3.489, Ea=(13900, 'cal/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), - shortDesc = u"""[Sarathy2022]""", - longDesc = -u""" -Table S2, Reaction R1, doublet surface. -Optimized and characterized the stationary points of the PESs with the ROCCSD method (Detailed in Table 1). -""", -) - -entry( - index = 271, - label = 'H2NO + O2 <=> HNO(T) + HO2', + index = 268, + label = 'NH2O + O2 <=> HNO(T) + HO2', duplicate = True, kinetics = Arrhenius(A=(4.429e+03, 'cm^3/(mol*s)'), n=2.578, Ea=(29877, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), @@ -4848,30 +4857,31 @@ ) entry( - index = 272, - label = 'NH2 + HO2 <=> NH3 + O2', - kinetics = Arrhenius (A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(608, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2022]""", - longDesc = + index=269, + label='NH2 + HO2 <=> NH3 + O2', + kinetics=Arrhenius(A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), + shortDesc=u"""[Sarathy2022]""", + longDesc= u""" +W3X-L + +Also available from [Klippenstein2022]: +kinetics=MultiArrhenius( +arrhenius=[Arrhenius(A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(306, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.91e+07, 'cm^3/(mol*s)'), n=1.59, Ea=(-1373, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K'))]), R1a CASPT2/CBS//CASPT2/cc-pVTZ-F12 - -Also available from [Sarathy2022]: -kinetics = Arrhenius (A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), -Table S2, Reaction R4, triplet surface. -Optimized and characterized the stationary points of the PESs with the CCSD method (Detailed in Table 1). """, ) entry( - index = 273, - label = 'NH2 + HO2 <=> H2NO + OH', - kinetics = Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-2838, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2022]""", - longDesc = + index=270, + label='NH2 + HO2 <=> NH2O + OH', + kinetics=Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-1428, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2022]""", + longDesc= u""" R1c CASPT2/CBS//CASPT2/cc-pVTZ-F12 @@ -4885,7 +4895,7 @@ ) entry( - index = 274, + index = 271, label = 'NH2 + HO2 <=> NH3 + O2(S)', duplicate=True, kinetics = Arrhenius(A=(2.851e+01, 'cm^3/(mol*s)'), n=2.937, Ea=(1241, 'cal/mol'), @@ -4899,7 +4909,7 @@ ) entry( - index = 275, + index = 272, label = 'NO + HO2 <=> HNO3', kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-41.7, 'cal/mol'), @@ -4916,7 +4926,7 @@ ) entry( - index = 276, + index = 273, label = 'NO + HO2 <=> HOONO', kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-198.7, 'cal/mol'), @@ -4933,7 +4943,7 @@ ) entry( - index = 277, + index = 274, label = 'CH3NHNH2 + H <=> CH3NHNH + H2', kinetics = Arrhenius(A=(1.080e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(1182, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4946,7 +4956,7 @@ ) entry( - index = 278, + index = 275, label = 'CH3NHNH2 + H <=> CH3NNH2 + H2', kinetics = Arrhenius(A=(7.270e+06, 'cm^3/(mol*s)'), n=2.030, Ea=(858.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4959,7 +4969,7 @@ ) entry( - index = 279, + index = 276, label = 'CH3NHNH2 + H <=> CH2NHNH2 + H2', kinetics = Arrhenius(A=(1.170e+04, 'cm^3/(mol*s)'), n=3.080, Ea=(1605, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4972,7 +4982,7 @@ ) entry( - index = 280, + index = 277, label = 'CH3NHNH2 + NH2 <=> CH3NHNH + NH3', kinetics = Arrhenius(A=(1.402e+03, 'cm^3/(mol*s)'), n=2.741, Ea=(1030, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4985,7 +4995,7 @@ ) entry( - index = 281, + index = 278, label = 'CH3NHNH2 + NH2 <=> CH3NNH2 + NH3', kinetics = Arrhenius(A=(3.092e+02, 'cm^3/(mol*s)'), n=2.884, Ea=(688, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4998,7 +5008,7 @@ ) entry( - index = 282, + index = 279, label = 'CH3NHNH2 + NH2 <=> CH2NHNH2 + NH3', kinetics = Arrhenius(A=(2.805e-02, 'cm^3/(mol*s)'), n=4.083, Ea=(1724, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5011,7 +5021,7 @@ ) entry( - index = 283, + index = 280, label = 'CH3NHNH2 + CH3 <=> CH3NHNH + CH4', kinetics = Arrhenius(A=(1.180e+01, 'cm^3/(mol*s)'), n=3.550, Ea=(3542.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5024,7 +5034,7 @@ ) entry( - index = 284, + index = 281, label = 'CH3NHNH2 + CH3 <=> CH3NNH2 + CH4', kinetics = Arrhenius(A=(9.480e+00, 'cm^3/(mol*s)'), n=3.390, Ea=(8824.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5037,7 +5047,7 @@ ) entry( - index = 285, + index = 282, label = 'CH3NHNH2 + CH3 <=> CH2NHNH2 + CH4', kinetics = Arrhenius(A=(4.300e-02, 'cm^3/(mol*s)'), n=4.320, Ea=(5814.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5050,7 +5060,7 @@ ) entry( - index = 286, + index = 283, label = 'CH3NHNH2 + NH <=> CH3NHNH + NH2', kinetics = Arrhenius(A=(9.556e+01, 'cm^3/(mol*s)'), n=3.278, Ea=(3688.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5063,7 +5073,7 @@ ) entry( - index = 287, + index = 284, label = 'CH3NHNH2 + NH <=> CH3NNH2 + NH2', kinetics = Arrhenius(A=(4.096e+00, 'cm^3/(mol*s)'), n=3.630, Ea=(1941, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5076,7 +5086,7 @@ ) entry( - index = 288, + index = 285, label = 'CH3NHNH2 + NH <=> CH2NHNH2 + NH2', kinetics = Arrhenius(A=(4.340e-01, 'cm^3/(mol*s)'), n=4.161, Ea=(6582.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5089,7 +5099,7 @@ ) entry( - index = 289, + index = 286, label = 'CH3NHNH2 <=> CH3NH + NH2', kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.413e+25, 's^-1'), n=-3.151, Ea=(64498.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5104,7 +5114,7 @@ ) entry( - index = 290, + index = 287, label = 'CH3NNH + H <=> CH3NN + H2', kinetics = Arrhenius(A=(7.570e+07, 'cm^3/(mol*s)'), n=1.815, Ea=(707.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5117,7 +5127,7 @@ ) entry( - index = 291, + index = 288, label = 'CH3NNH + CH3 <=> CH3NN + CH4', kinetics = Arrhenius(A=(4.402e+02, 'cm^3/(mol*s)'), n=3.139, Ea=(-415.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5130,7 +5140,7 @@ ) entry( - index = 292, + index = 289, label = 'CH3NNH + NH2 <=> CH3NN + NH3', kinetics = Arrhenius(A=(2.338e+02, 'cm^3/(mol*s)'), n=2.945, Ea=(-4162.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5143,7 +5153,7 @@ ) entry( - index = 293, + index = 290, label = 'CH3NNH + H <=> CH2NNH + H2', kinetics = Arrhenius(A=(5.320e+03, 'cm^3/(mol*s)'), n=3.162, Ea=(9821.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5156,7 +5166,7 @@ ) entry( - index = 294, + index = 291, label = 'CH3NNH + CH3 <=> CH2NNH + CH4', kinetics = Arrhenius(A=(4.736e-02, 'cm^3/(mol*s)'), n=4.243, Ea=(13944, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5169,7 +5179,7 @@ ) entry( - index = 295, + index = 292, label = 'CH3NNH + NH2 <=> CH2NNH + NH3', kinetics = Arrhenius(A=(1.581e-02, 'cm^3/(mol*s)'), n=4.296, Ea=(9291.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5182,7 +5192,7 @@ ) entry( - index = 296, + index = 293, label = 'CH2NNH2 + H <=> CH2NNH + H2', kinetics = Arrhenius(A=(2.713e+04, 'cm^3/(mol*s)'), n=2.751, Ea=(2485.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5195,7 +5205,7 @@ ) entry( - index = 297, + index = 294, label = 'CH2NNH2 + CH3 <=> CH2NNH + CH4', kinetics = Arrhenius(A=(1.715e-03, 'cm^3/(mol*s)'), n=4.415, Ea=(3546.4, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5208,7 +5218,7 @@ ) entry( - index = 298, + index = 295, label = 'CH2NNH2 + NH2 <=> CH2NNH + NH3', kinetics = Arrhenius(A=(3.809e-01, 'cm^3/(mol*s)'), n=3.704, Ea=(-263.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5221,7 +5231,7 @@ ) entry( - index = 299, + index = 296, label = 'CH2NNH2 + H <=> CHNNH2 + H2', kinetics = Arrhenius(A=(8.712e+02, 'cm^3/(mol*s)'), n=3.417, Ea=(5302.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5234,7 +5244,7 @@ ) entry( - index = 300, + index = 297, label = 'CH2NNH2 + CH3 <=> CHNNH2 + CH4', kinetics = Arrhenius(A=(1.492e+00, 'cm^3/(mol*s)'), n=3.649, Ea=(8270.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5247,7 +5257,7 @@ ) entry( - index = 301, + index = 298, label = 'CH2NNH2 + NH2 <=> CHNNH2 + NH3', kinetics = Arrhenius(A=(2.686e-04, 'cm^3/(mol*s)'), n=4.531, Ea=(2242.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5260,7 +5270,7 @@ ) entry( - index = 302, + index = 299, label = 'CH3NH <=> CH2NH + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.236e+04, 's^-1'), n=3.022, Ea=(31798.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5275,7 +5285,7 @@ ) entry( - index = 303, + index = 300, label = 'CH2NH2 <=> CH2NH + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.920e+04, 's^-1'), n=2.555, Ea=(38704.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5290,7 +5300,7 @@ ) entry( - index = 304, + index = 301, label = 'CH3NH <=> CH2NH2', kinetics = PDepArrhenius( pressures = ([0.001, 0.010, 0.100, 1.000, 10.00, 100.0], 'atm'), @@ -5312,7 +5322,7 @@ ) # entry( -# index = 305, +# index = 302, # label = 'CH2NH + H <=> H2CN + H2', # kinetics = Arrhenius(A=(2.400e+08, 'cm^3/(mol*s)'), n=2.445, Ea=(1534, 'cal/mol'), # T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5327,7 +5337,7 @@ # ) entry( - index = 306, + index = 303, label = 'CH2NH + H <=> CHNH + H2', kinetics = Arrhenius(A=(3.679e+04, 'cm^3/(mol*s)'), n=2.738, Ea=(3760.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5340,12 +5350,13 @@ ) entry( - index = 307, + index = 304, label = 'N2H3 <=> N2H2 + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.275e+11, 's^-1'), n=0.819, Ea=(48065.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), arrheniusLow = Arrhenius(A=(3.840e+40, 'cm^3/(mol*s)'), n=-6.880, Ea=(54463.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}), + alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), + efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}), shortDesc = u"""[Dievart2020]""", longDesc = u""" @@ -5355,7 +5366,7 @@ ) entry( - index = 308, + index = 305, label = 'N2H3 + H <=> N2H2 + H2', kinetics = Arrhenius(A=(7.476e+03, 'cm^3/(mol*s)'), n=2.796, Ea=(4684.4, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5368,7 +5379,7 @@ ) entry( - index = 309, + index = 306, label = 'N2H3 + H <=> H2NN(S) + H2', kinetics = Arrhenius(A=(6.243e+06, 'cm^3/(mol*s)'), n=1.890, Ea=(246.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5381,7 +5392,7 @@ ) entry( - index = 310, + index = 307, label = 'N2H3 + CH3 <=> N2H2 + CH4', kinetics = Arrhenius(A=(1.395e+01, 'cm^3/(mol*s)'), n=3.290, Ea=(505.7, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5394,7 +5405,7 @@ ) entry( - index = 311, + index = 308, label = 'N2H3 + CH3 <=> H2NN(S) + CH4', kinetics = Arrhenius(A=(4.065e+01, 'cm^3/(mol*s)'), n=3.045, Ea=(1859, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5407,7 +5418,7 @@ ) entry( - index = 312, + index = 309, label = 'N2H3 + NH2 <=> N2H2 + NH3', kinetics = Arrhenius(A=(6.075e-01, 'cm^3/(mol*s)'), n=3.574, Ea=(1194, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5420,8 +5431,9 @@ ) entry( - index = 313, + index = 310, label = 'N2H3 + NH2 <=> H2NN(S) + NH3', + duplicate = True, kinetics = Arrhenius(A=(1.111e+01, 'cm^3/(mol*s)'), n=3.080, Ea=(211.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Dievart2020]""", @@ -5433,20 +5445,44 @@ ) entry( - index = 314, - label = 'N2H2 + H <=> NNH + H2', - kinetics = Arrhenius(A=(3.886e+08, 'cm^3/(mol*s)'), n=1.732, Ea=(738.2, 'cal/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Dievart2020]""", + index=311, + label="N2H3 + NH2 <=> H2NN(S) + NH3", + duplicate=True, + kinetics=Chebyshev( + coeffs=[ + [11.8587, -0.720541, -0.135785, 0.00199697], + [0.303136, 0.802251, 0.110296, -0.0164717], + [-0.0197441, 0.0133575, 0.0483838, 0.0121341], + [0.0146729, -0.0808526, -0.0112121, 0.00442436], + [0.0408972, -0.0273676, -0.0129358, -0.00137426], + [0.0287508, 0.00134059, -0.00304271, -0.0013336]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar'), + ), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= + u""" + PDep route, showed to be more dominant than the direct H Abstraction route in the "NH3-1" paper. + """, +) + +entry( + index = 312, + label = 'N2H2 + H <=> NNH + H2', # add our pdep, take DnC comment there + kinetics = Arrhenius(A=(4.82e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(739, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" -Table 9 -Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +Direct H Abstraction route + +PDep route also available from [Dievart2020], Table 9, Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory: + kinetics = Arrhenius(A=(3.886e+08, 'cm^3/(mol*s)'), n=1.732, Ea=(738.2, 'cal/mol'), + T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), """, ) entry( - index = 315, + index = 313, label = 'N2H2 + CH3 <=> NNH + CH4', kinetics = Arrhenius(A=(1.855e+03, 'cm^3/(mol*s)'), n=3.045, Ea=(904.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5459,7 +5495,7 @@ ) entry( - index = 316, + index = 314, label = 'N2H2 + NH2 <=> NNH + NH3', kinetics = Arrhenius(A=(2.711e+05, 'cm^3/(mol*s)'), n=2.226, Ea=(-1034, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5472,7 +5508,7 @@ ) entry( - index = 317, + index = 315, label = 'CH4 + NH2 <=> CH3 + NH3', kinetics = Arrhenius(A=(1.402e+00, 'cm^3/(mol*s)'), n=3.793, Ea=(7961.5, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5490,7 +5526,7 @@ ) entry( - index = 318, + index = 316, label = 'C2H6 + NH2 <=> C2H5 + NH3', kinetics = Arrhenius(A=(1.405e+01, 'cm^3/(mol*s)'), n=3.619, Ea=(5816.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5503,7 +5539,7 @@ ) entry( - index=319, + index=317, label='HNO2 <=> HONO', kinetics = PDepArrhenius( pressures=([1.000E-01, 2.154E-01, 4.641E-01, 1.000E+00, 2.154E+00, @@ -5529,12 +5565,14 @@ ) entry( - index=320, - label='H2NO + OH <=> HNO + H2O', - kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-922, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + index=318, + label='NH2O + OH <=> HNO + H2O', + kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-464, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc=u"""[Klippenstein2022]""", longDesc= u""" +p. 6 CASPT2/CBS//CASPT2/cc-pVTZ-F12 Also available from [Glarborg2022] @@ -5545,27 +5583,27 @@ ) entry( - index=321, - label='H2NO + OH <=> NH2OOH', + index=319, + label='NH2O + OH <=> NH2OOH', kinetics=PDepArrhenius( pressures=([0.1, 1, 10, 100, 300], 'bar'), arrhenius=[ - Arrhenius(A=(6.07E+24, 'cm^3/(mol*s)'), n=-5.64, Ea=(2715, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(3.37E+26, 'cm^3/(mol*s)'), n=-5.84, Ea=(2589, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(2.18E+28, 'cm^3/(mol*s)'), n=-6.07, Ea=(3036, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(1.98E+29, 'cm^3/(mol*s)'), n=-6.02, Ea=(3835, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(1.48E+29, 'cm^3/(mol*s)'), n=-5.82, Ea=(4215, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(6.07E+24, 'cm^3/(mol*s)'), n=-5.64, Ea=(1366, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.37E+26, 'cm^3/(mol*s)'), n=-5.84, Ea=(1303, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.18E+28, 'cm^3/(mol*s)'), n=-6.07, Ea=(1528, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.98E+29, 'cm^3/(mol*s)'), n=-6.02, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.48E+29, 'cm^3/(mol*s)'), n=-5.82, Ea=(2121, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), ]), shortDesc=u"""[Klippenstein2022]""", longDesc= u""" CASPT2/CBS//CASPT2/cc-pVTZ-F12 -Note that the rate expression at 300 bar may be of limited validity due to the effect of non-binary collisions +(The rate expression at 300 bar may be of limited validity due to the effect of non-binary collisions) """, ) entry( - index=322, + index=320, label='NO + OH <=> HONO', kinetics=Troe( arrheniusHigh=Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0.3, Ea=(0.0, 'cal/mol'), T0=(1, 'K')), @@ -5580,65 +5618,1611 @@ ) entry( - index=323, - label='HNO + H <=> H2NO', - kinetics=Lindemann( - arrheniusHigh=Arrhenius(A=(5.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(3250, 'cal/mol'), T0=(1, 'K')), - arrheniusLow=Arrhenius(A=(1.5e+19, 'cm^6/(mol^2*s)'), n=-1.632, Ea=(0.0, 'cal/mol'), T0=(1, 'K'))), + index=321, + label="NO + H <=> HNO", + degeneracy=1, + elementary_high_p=True, + kinetics=Troe( + arrheniusHigh=Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.410, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow=Arrhenius(A=(2.4e+14, 'cm^6/(mol^2*s)'), n=0.206, Ea=(-1550, 'cal/mol'), T0=(1, 'K')), + alpha=0.82, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'), efficiencies={'N#N': 1.6, 'N': 4}), shortDesc=u"""[Glarborg2022]""", longDesc= u""" -arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700 -arrheniusLow is based on [DeanBozz2000] +Recommended rate by Glarborg2022 (also by the NOx2018 library) +based on: https://doi.org/10.1002/kin.10137 """, ) entry( - index=324, - label='H2NO + NH2 <=> NH3 + HNO', - kinetics=Arrhenius(A=(1.8e+06, 'cm^3/(mol*s)'), n=1.94, Ea=(-580, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(373, 'K')), - shortDesc=u"""[DeanBozz2000]""", + index=322, + label='NO2 + H <=> NO + OH', + kinetics=Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(362, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2022]""", longDesc= u""" -This is the recommended rate in [Glarborg2022] +Recommended by Glarborg2022 (also by the NOx2018 library) """, ) +entry( + index=323, + label='N + HO2 <=> O2 + NH', + kinetics=Arrhenius(A=(27.7894, 'cm^3/(mol*s)'), n=3.47248, Ea=(5.49367, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x1 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=324, + label='HO2 + NH <=> N + H2O2', + kinetics=Arrhenius(A=(0.211726, 'cm^3/(mol*s)'), n=4.02063, Ea=(15.4615, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x2 + CBS-QB3 + """, +) + entry( index=325, - label='H2NO + NO2 <=> HNO + HONO', - kinetics=Arrhenius(A=(8.0e+11, 'cm^3/(mol*s)'), n=0.0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2022]""", + label='N + HNO2 <=> NO2 + NH', + kinetics=Arrhenius(A=(0.0284234, 'cm^3/(mol*s)'), n=4.42306, Ea=(13.72, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", longDesc= -u""" -est. -""", + u""" + x3 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, ) entry( index=326, - label="NO + H <=> HNO", - degeneracy=1, - elementary_high_p=True, - kinetics=Troe( - arrheniusHigh=Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.41, Ea=(0, 'cal/mol'), T0=(1, 'K')), - arrheniusLow=Arrhenius(A=(2.4e+14, 'cm^6/(mol^2*s)'), n=0.206, Ea=(-1550, 'cal/mol'), T0=(1, 'K')), - alpha=0.82, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'), efficiencies={'N#N': 1.6}), - shortDesc=u"""[Glarborg2022]""", + label='N + HNO <=> NO + NH', + kinetics=Arrhenius(A=(9.14196e+06, 'cm^3/(mol*s)'), n=2.17825, Ea=(7.62254, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", longDesc= -u""" -Recommended rate by Glarborg2022 (also by the NOx2018 library) -based on: https://doi.org/10.1002/kin.10137 -""", + u""" + x4 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, ) entry( index=327, - label='NO2 + H <=> NO + OH', - kinetics=Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(362, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2022]""", + label='N + N2H2 <=> NH + NNH', + kinetics=Arrhenius(A=(2.18748, 'cm^3/(mol*s)'), n=3.96904, Ea=(16.2408, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", longDesc= -u""" -Recommended by Glarborg2022 (also by the NOx2018 library) -""", + u""" + x5 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=328, + label='N + NH2OH <=> NH + NH2O', + kinetics=Arrhenius(A=(4.47106e-05, 'cm^3/(mol*s)'), n=5.05219, Ea=(28.4545, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x6 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=329, + label='NH + HNNO <=> N + NH2NO', + kinetics=Arrhenius(A=(4.6901e-38, 'cm^3/(mol*s)'), n=14.1294, Ea=(4.17644, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x7 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=330, + label='N + NHOH <=> NH + HNO', + kinetics=Arrhenius(A=(30.8138, 'cm^3/(mol*s)'), n=3.39795, Ea=(22.6251, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x8 + CBS-QB3 + """, +) + +entry( + index=331, + label='NH + NHOH <=> NH2OH + N', + kinetics=Arrhenius(A=(2.85669e-06, 'cm^3/(mol*s)'), n=5.32063, Ea=(14.7829, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x9 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=332, + label='N2H3 + NH <=> N2H4 + N', + kinetics=Arrhenius(A=(0.000418231, 'cm^3/(mol*s)'), n=4.35534, Ea=(22.4657, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x10 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=333, + label='H2NN(T) + NH <=> N2H3 + N', + kinetics=Arrhenius(A=(0.015648, 'cm^3/(mol*s)'), n=4.16309, Ea=(11.1711, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x12 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=334, + label='N + NH3O <=> NH + NH2O', + kinetics=Arrhenius(A=(93489,'cm^3/(mol*s)'), n=2.70273, Ea=(6.99122,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x13 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=335, + label='NH + O2 <=> O + HNO(T)', + kinetics=Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), + shortDesc=u"""[Miller1992]""", + longDesc= + u""" + Part of the "NOx" subset + k3 + BAC-MP4 + + Also studied by 10.1021/jp902527a + """, +) + +entry( + index=336, + label='NH + HO2 <=> NH2 + O2', + duplicate = True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(2.17541e-26, 'cm^3/(mol*s)'), n=11.1378, Ea=(75.2695, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 2 + Arrhenius(A=(3947.27, 'cm^3/(mol*s)'), n=2.95763, Ea=(-5.69126, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 4 + ], + ), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x16 + Combining doublet and quartet surfaces + The doublet rate is insignificant relative to the quartet rate + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=337, + label='NH + H2O2 <=> HO2 + NH2', + kinetics=Arrhenius(A=(0.000171391, 'cm^3/(mol*s)'), n=4.92081, Ea=(14.0127, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x17 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=338, + label='NH + HNO2 <=> NO2 + NH2', + kinetics=Arrhenius(A=(73.1449, 'cm^3/(mol*s)'), n=3.4912, Ea=(-2.15416, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x19 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=339, + label='NH2O + NH <=> HNO + NH2', + kinetics=Arrhenius(A=(4251.49, 'cm^3/(mol*s)'), n=2.55939, Ea=(3.73373, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x20 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=340, + label='NH + NHOH <=> HNO + NH2', + kinetics=Arrhenius(A=(218124, 'cm^3/(mol*s)'), n=2.23762, Ea=(10.844, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x21 + CBS-QB3 + """, +) + +entry( + index=341, + label='NH + N2H3 <=> NH2 + H2NN(T)', + kinetics=Arrhenius(A=(0.154773, 'cm^3/(mol*s)'), n=3.93965, Ea=(7.28875, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x23 + This is the multiplicity 4 surface, could not find a TS on the multiplicity 2 surface. + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=342, + label='NH + HO2 <=> O2 + NH2', + duplicate=True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(2.39523e-26, 'cm^3/(mol*s)'), n=11.126, Ea=(74.9584, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 2 + Arrhenius(A=(4342.52, 'cm^3/(mol*s)'), n=2.94613, Ea=(-5.79413, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 4 + ], + ), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x24 + Combining doublet and quartet surfaces + The doublet rate is insignificant relative to the quartet rate + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=343, + label='HNNO + NH2 <=> NH + NH2NO', + kinetics=Arrhenius(A=(1.27732e-07, 'cm^3/(mol*s)'), n=5.52596, Ea=(42.4149, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x27 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=344, + label='HO2 + NH3 <=> H2O2 + NH2', + kinetics=Arrhenius(A=(0.132333, 'cm^3/(mol*s)'), n=4.13768, Ea=(77.0269, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x29 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=345, + label='N2H3 + H <=> H2NN(T) + H2', + kinetics=Arrhenius(A=(4.33362e+07, 'cm^3/(mol*s)'), n=1.78415, Ea=(3.69912, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x30 + CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp + """, +) + +entry( + index=346, + label='HO2 + N2H3 <=> H2O2 + H2NN(T)', + kinetics=Arrhenius(A=(0.00201841, 'cm^3/(mol*s)'), n=4.04044, Ea=(12.2982, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x32 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=347, + label='HO2 + N2H4 <=> H2O2 + N2H3', + kinetics=Arrhenius(A=(0.00431241, 'cm^3/(mol*s)'), n=4.18584, Ea=(8.85035, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x33 + CBS-QB3 + """, +) + +entry( + index=348, + label='NHOH + N2H3 <=> N2H4 + HNO', + kinetics=Arrhenius(A=(3.63865, 'cm^3/(mol*s)'), n=3.21359, Ea=(-2.75823, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x38 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP + """, +) + +entry( + index=349, + label='NNH + N2H4 <=> N2H2 + N2H3', + kinetics=Arrhenius(A=(8.90238e-06, 'cm^3/(mol*s)'), n=5.00138, Ea=(85.1537, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x39 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=350, + label='NHOH + N2H4 <=> NH2OH + N2H3', + kinetics=Arrhenius(A=(1.16857e-06, 'cm^3/(mol*s)'), n=4.9734, Ea=(20.0134, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x41 + CBS-QB3 + """, +) + +entry( + index=351, + label='HNNO + N2H4 <=> NH2NO + N2H3', + kinetics=Arrhenius(A=(0.946419, 'cm^3/(mol*s)'), n=3.53388, Ea=(35.23, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x42 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=352, + label='NH2OH + N2H3 <=> NH2O + N2H4', + kinetics=Arrhenius(A=(0.284206, 'cm^3/(mol*s)'), n=3.40875, Ea=(35.7095, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x43 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=353, + label='H2NN(T) + NH2OH <=> NH2O + N2H3', + kinetics=Arrhenius(A=(0.0436834, 'cm^3/(mol*s)'), n=3.62578, Ea=(0.357605, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x46 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=354, + label='H2NN(T) + NH2OH <=> NHOH + N2H3', + kinetics=Arrhenius(A=(0.00222861, 'cm^3/(mol*s)'), n=4.08146, Ea=(10.7837, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x48 + CBS-QB3 + """, +) + +entry( + index=355, + label='H2NN(T) + NH2NO <=> HNNO + N2H3', + kinetics=Arrhenius(A=(1.98585e-12, 'cm^3/(mol*s)'), n=6.64611, Ea=(4.94275, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x50 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=356, + label='HNO + NNH <=> NO + N2H2', + kinetics=Arrhenius(A=(6.14893e-05,'cm^3/(mol*s)'), n=4.69717, Ea=(15.0533,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x51 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=357, + label='HNO + NH2O <=> NO + NH2OH', + kinetics=Arrhenius(A=(2.05244, 'cm^3/(mol*s)'), n=3.41689, Ea=(-3.88395, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x52 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=358, + label='HNO + NHOH <=> NO + NH2OH', + kinetics=Arrhenius(A=(0.156126, 'cm^3/(mol*s)'), n=3.85677, Ea=(-7.82899, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x53 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=359, + label='HNO + NH2O <=> NO + NH3O', + kinetics=Arrhenius(A=(0.000260618, 'cm^3/(mol*s)'), n=4.2297, Ea=(29.7365, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x54 + CBS-QB3 + """, +) + +entry( + index=360, + label='HNO + HNNO <=> NO + NH2NO', + kinetics=Arrhenius(A=(515.701, 'cm^3/(mol*s)'), n=3.01312, Ea=(25.5287, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x55 + CBS-QB3 + """, +) + +entry( + index=361, + label='HNO + NO2 <=> NO + HNO2', + kinetics=Arrhenius(A=(175.432, 'cm^3/(mol*s)'), n=3.22162, Ea=(31.3428, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x56 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=362, + label='NH2O + NO <=> HNO + HNO', + kinetics=Arrhenius(A=(0.0176994, 'cm^3/(mol*s)'), n=4.03806, Ea=(84.6598, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x60 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP + ** include, JIM MILLER ESTIMATED, USED BY P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. + """, +) + +entry( + index=363, + label='NO2 + N2H2 <=> HNO2 + NNH', + kinetics=Arrhenius(A=(0.000226061, 'cm^3/(mol*s)'), n=4.91241, Ea=(18.8216, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x63 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=364, + label='NO2 + HNO2 <=> NO2 + HONO', + kinetics=Arrhenius(A=(1.74489e-21, 'cm^3/(mol*s)'), n=9.44235, Ea=(70.3648, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x64 + CBS-QB3 + """, +) + +entry( + index=365, + label='NO2 + NH3O <=> HNO2 + NH2O', + kinetics=Arrhenius(A=(159.337, 'cm^3/(mol*s)'), n=3.29524, Ea=(19.5154, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x65 + CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp + """, +) + +entry( + index=366, + label='HONO + H2NN(T) <=> NO2 + N2H3', + kinetics=Arrhenius(A=(0.00955069, 'cm^3/(mol*s)'), n=4.02649, Ea=(12.2148, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x66 + CBS-QB3 + """, +) + +entry( + index=367, + label='HO2 + HONO <=> NO2 + H2O2', + kinetics=Arrhenius(A=(4.05386e-06, 'cm^3/(mol*s)'), n=5.04565, Ea=(38.7712, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x67 + CBS-QB3 + """, +) + +entry( + index=368, + label='HNO2 + HO2 <=> NO2 + H2O2', + kinetics=Arrhenius(A=(0.00213862, 'cm^3/(mol*s)'), n=4.53665, Ea=(0.871945, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x68 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=369, + label='HONO + NHOH <=> NO2 + NH2OH', + kinetics=Arrhenius(A=(2731.65, 'cm^3/(mol*s)'), n=2.31076, Ea=(18.3768, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x69 + CBS-QB3 + """, +) + +entry( + index=370, + label='HNO2 + NH2O <=> NO2 + NH2OH', + kinetics=Arrhenius(A=(4.95354e-05, 'cm^3/(mol*s)'), n=4.886, Ea=(5.21725, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x71 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=371, + label='HNO2 + HNNO <=> NO2 + NH2NO', + kinetics=Arrhenius(A=(6.49987e-13, 'cm^3/(mol*s)'), n=7.22365, Ea=(49.3044, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x72 + CBS-QB3 + """, +) + +entry( + index=372, + label='HONO + HNNO <=> NO2 + NH2NO', + kinetics=Arrhenius(A=(2.88652e-12, 'cm^3/(mol*s)'), n=6.51918, Ea=(41.6434, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x73 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=373, + label='HONO + H <=> NO + H2O', + kinetics=Arrhenius(A=(502.962, 'cm^3/(mol*s)'), n=3.30766, Ea=(41.3964, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x74 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=374, + label='NO2 + NH2OH <=> HONO + NH2O', + kinetics=Arrhenius(A=(1.28207e-07, 'cm^3/(mol*s)'), n=5.41152, Ea=(23.5494, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x76 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=375, + label='NNH + HO2 <=> N2H2 + O2', + kinetics=Arrhenius(A=(8.30235e-06, 'cm^3/(mol*s)'), n=4.80917, Ea=(5.18822, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x82 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=376, + label='NH2O + HO2 <=> NH3O + O2', + kinetics=Arrhenius(A=(1.61201e-05, 'cm^3/(mol*s)'), n=4.51311, Ea=(8.62701, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x83 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=377, + label='HNNO + HO2 <=> NH2NO + O2', + kinetics=Arrhenius(A=(7.88453, 'cm^3/(mol*s)'), n=3.43698, Ea=(5.53848, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x84 + CBS-QB3 + """, +) + +entry( + index=378, + label='NHOH + O2 <=> HNO + HO2', + kinetics=Arrhenius(A=(0.000376483, 'cm^3/(mol*s)'), n=4.61521, Ea=(75.8714, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x85 + CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/Def2TZVP + ** include, JIM MILLER ESTIMATED, USED BY S.J. Klippenstein et al. + """, +) + +entry( + index=379, + label='HO2 + N2H2 <=> NNH + H2O2', + kinetics=Arrhenius(A=(3.36973, 'cm^3/(mol*s)'), n=3.53454, Ea=(-1.79879, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x88 + CBS-QB3 + """, +) + +entry( + index=380, + label='NH2O + N2H2 <=> NNH + NH2OH', + kinetics=Arrhenius(A=(0.000204599, 'cm^3/(mol*s)'), n=4.61138, Ea=(11.4773, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x89 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=381, + label='NNH + H2NN(S) <=> NNH + N2H2', + kinetics=Arrhenius(A=(0.84716, 'cm^3/(mol*s)'), n=3.91169, Ea=(6.1594, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x91 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=382, + label='NNH + NH3O <=> NH2O + N2H2', + kinetics=Arrhenius(A=(0.0137156,'cm^3/(mol*s)'), n=4.37867, Ea=(35.6236,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x92 + CBS-QB3 + """, +) + +entry( + index=383, + label='HNNO + N2H2 <=> NNH + NH2NO', + kinetics=Arrhenius(A=(3.8865e-11, 'cm^3/(mol*s)'), n=6.78593, Ea=(-0.745059, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x93 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=384, + label='NHOH + N2H2 <=> NNH + NH2OH', + kinetics=Arrhenius(A=(0.000587998, 'cm^3/(mol*s)'), n=4.5746, Ea=(1.07353, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x94 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=385, + label='NH2O + NH3O <=> NH2O + NH2OH', + kinetics=Arrhenius(A=(0.93416, 'cm^3/(mol*s)'), n=3.47676, Ea=(-7.87813, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x100 + CBS-QB3 + """, +) + +entry( + index=386, + label='NHOH + NH3O <=> NH2O + NH2OH', + kinetics=Arrhenius(A=(9.10472, 'cm^3/(mol*s)'), n=3.66473, Ea=(-5.31092, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x101 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=387, + label='HNNO + NH2OH <=> NH2O + NH2NO', + kinetics=Arrhenius(A=(1.91127e-12, 'cm^3/(mol*s)'), n=6.6384, Ea=(24.1922, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x103 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=388, + label='NHOH + NH2NO <=> HNNO + NH2OH', + kinetics=Arrhenius(A=(1.01102e-10, 'cm^3/(mol*s)'), n=6.24238, Ea=(15.2554, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x104 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=389, + label='N2H3O + HNO <=> NH2NO + NH2O', + kinetics=Arrhenius(A=(1.94018e-06, 'cm^3/(mol*s)'), n=5.14382, Ea=(5.70077, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x107 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2-TZVP + """, +) + +entry( + index=390, + label='NH + N2H3 <=> NH3 + NNH', + kinetics=Arrhenius(A=(40824.2, 'cm^3/(mol*s)'), n=2.38262, Ea=(-3.05802, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x108 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=391, + label='NO + H2NN(S) <=> NHOH + N2', + kinetics=Arrhenius(A=(1.42556, 'cm^3/(mol*s)'), n=3.42359, Ea=(1.9558, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x109 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=392, + label='HNO + HO2 <=> HONHOO', + kinetics=Arrhenius(A=(3.35255, 'cm^3/(mol*s)'), n=2.96577, Ea=(5.53239,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x111 + RMG Family: HO2 Elimination from Peroxy Radical + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=393, + label='HNO2 + NH2O <=> HONO + NHOH', + kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x112 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=394, + label='NH + H <=> H2 + N', + kinetics=Arrhenius(A=(1.06816e+08, 'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x113 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + + Also available experimentally from [Hanson1990b], R2, p. 860, shock tube. + """, +) + +entry( + index=395, + label='N2H3 + NH2 <=> H2NN(T) + NH3', + kinetics=Arrhenius(A=(7.15894, 'cm^3/(mol*s)'), n=3.26667, Ea=(-6.93272, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x116 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=396, + label='HNO + O2 <=> NO + HO2', + kinetics=Arrhenius(A=(1.90122e-05, 'cm^3/(mol*s)'), n=5.12075, Ea=(31.0018, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x118 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=397, + label='NH2 + O <=> HNO + H', + kinetics=Arrhenius(A=(2.78e+13, 'cm^3/(mol*s)'), n=-0.065, Ea=(-188, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=398, + label='NH2 + O <=> NH + OH', + kinetics=Arrhenius(A=(3.09e+3, 'cm^3/(mol*s)'), n=2.84, Ea=(-2780, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=399, + label='NH2 + O <=> NO + H2', + kinetics=Arrhenius(A=(2.38e+12, 'cm^3/(mol*s)'), n=0.112, Ea=(-347, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=400, + label="NH + OH <=> HNO + H", + kinetics=Arrhenius(A=(1.51e+14, 'cm^3/(mol*s)'), n=-0.314, Ea=(-308, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Part of the "Thermal de-NOx" mechanism +Table 5 + +Also available from Klippenstein2009a +Table 3, p. 10245 +""", +) + +entry( + index=401, + label='NH + OH <=> NO + H2', + kinetics=Arrhenius(A=(3.43e+13, 'cm^3/(mol*s)'), n=-0.303, Ea=(-336, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=402, + label="NH + OH <=> H2O + N", + kinetics=Arrhenius(A=(2.61e+7, 'cm^3/(mol*s)'), n=1.66, Ea=(-945, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +ANL1 +Table 5 + +Also available from Klippenstein2009a: +Table 3, p. 10245 + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.59e+07, 'cm^6/(mol^2*s)'), n=1.737, Ea=(-576, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), +calculated at the (CCSD(T) and CAS+1+2+QC level +""", +) + +entry( + index=403, + label="HNO + H <=> NO + H2", + kinetics=Arrhenius(A=(1.66e+10, 'cm^3/(mol*s)'), n=1.18, Ea=(-446, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 + +Also available from Page1992: +calculations done at the CASSCF//(CASSCF and CISD) levels of theory +Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K: + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index=404, + label="HNO + H <=> NHOH", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(7.01e+18, 'cm^3/(mol*s)'), n=-3.18, Ea=(2600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(7.09e+22, 'cm^3/(mol*s)'), n=-3.95, Ea=(2487, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.89e+24, 'cm^3/(mol*s)'), n=-4.14, Ea=(3141, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.57e+24, 'cm^3/(mol*s)'), n=-3.79, Ea=(3702, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.03e+24, 'cm^3/(mol*s)'), n=-3.36, Ea=(4710, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=405, + label='HNO + H <=> NH2O', + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(5.67e+23, 'cm^3/(mol*s)'), n=-4.59, Ea=(5690, 'cal/mol'), T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.69e+25, 'cm^3/(mol*s)'), n=-4.80, Ea=(4233, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.68e+27, 'cm^3/(mol*s)'), n=-4.94, Ea=(4849, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.55e+27, 'cm^3/(mol*s)'), n=-4.63, Ea=(5539, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.84e+25, 'cm^3/(mol*s)'), n=-3.87, Ea=(5867, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 + +Also available from Glarborg2022: +arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700 +arrheniusLow is based on [DeanBozz2000] +""", +) + +entry( + index=406, + label="NHOH <=> NO + H2", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(8.49e+25, 's^-1'), n=-4.99, Ea=(53140, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.21e+27, 's^-1'), n=-5.20, Ea=(55170, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.47e+28, 's^-1'), n=-5.12, Ea=(56560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.29e+27, 's^-1'), n=-4.69, Ea=(57520, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.76e+24, 's^-1'), n=-3.95, Ea=(58190, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=407, + label="NHOH <=> NH2O", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(2.30e+25, 's^-1'), n=-5.13, Ea=(39080, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.47e+26, 's^-1'), n=-5.15, Ea=(41210, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.45e+27, 's^-1'), n=-5.13, Ea=(43280, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(7.74e+27, 's^-1'), n=-4.93, Ea=(45060, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.39e+26, 's^-1'), n=-4.26, Ea=(45960, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=408, + label="NH2O <=> NO + H2", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(1.57e+27, 's^-1'), n=-5.28, Ea=(61560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.79e+28, 's^-1'), n=-5.32, Ea=(63290, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.42e+28, 's^-1'), n=-5.05, Ea=(64350, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.66e+26, 's^-1'), n=-4.39, Ea=(64830, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.65e+23, 's^-1'), n=-3.18, Ea=(64220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=409, + label="NH2O + HO2 <=> HNO + H2O2", + kinetics=Arrhenius(A=(5.41e+04, 'cm^3/(mol*s)'), n=2.16, Ea=(-3597, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 +""", +) + +entry( + index=410, + label="NH2O + NO2 <=> HNO + HONO", + kinetics=Arrhenius(A=(7.95, 'cm^3/(mol*s)'), n=2.95, Ea=(-3293, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 +""", +) + +entry( + index=411, + label="NH2O + O2 <=> HNO + HO2", + kinetics=Arrhenius(A=(1.73e05, 'cm^3/(mol*s)'), n=2.19, Ea=(18010, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 + +Also available from NOx2018: + kinetics=Arrhenius(A=(2.3e02, 'cm^3/(mol*s)'), n=2.994, Ea=(18900, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index=412, + label="NH2O + NH2 <=> HNO + NH3", + kinetics=Arrhenius(A=(9.49e+12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 +""", +) + +entry( + index=413, + label="HNO <=> HNO(T)", + kinetics=Arrhenius(A=(1e-5, 's^-1'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=414, + label="HNO + HNO <=> HNO + HNO(T)", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=415, + label="HNO + HNO <=> HNO(T) + HNO(T)", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=416, + label="HNO + HNO(T) <=> HNO(T) + HNO(T)", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=417, + label="HNO + NHOH <=> HNO(T) + NHOH", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=418, + label='N2H4 + H <=> N2H3 + H2', + kinetics=Arrhenius(A=(2.76e+05, 'cm^3/(mol*s)'), n=2.56, Ea=(1218, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Kanno2020]""", + longDesc= + u""" + Table 4 + CBS-QB3//DSD-BLYP-D3(BJ)/Def2-TZVP + """, +) + +entry( + index=419, + label='N2H4 + OH <=> N2H3 + H2O', + kinetics=PDepArrhenius( + pressures=([1, 760, 7600], 'torr'), + arrhenius=[ + Arrhenius(A=(3.49e+08, 'cm^3/(mol*s)'), n=1.544, Ea=(-5.45, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.48e+08, 'cm^3/(mol*s)'), n=1.585, Ea=(-5.86, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.62e+08, 'cm^3/(mol*s)'), n=1.637, Ea=(-6.39, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc=u"""[Huynh2019]""", + longDesc= + u""" + CCSD(T)/CBS//M06-2X/6-311++G(3df,2p) + Fitted Arrhenius expressions to raw data given seperately for each of the three pressures in Table S4 + """, +) + +entry( + index=420, + label='NH + O2 <=> NO2 + H', + kinetics=Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(2482, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + """, +) + +entry( + index=421, + label="NH + O2 <=> HNOO", + degeneracy=1, + elementary_high_p=True, + kinetics=PDepArrhenius( + pressures=([0.1, 1, 10], 'atm'), + arrhenius=[ + Arrhenius(A=(3.5e+23, 'cm^3/(mol*s)'), n=-5, Ea=(2275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.7e+24, 'cm^3/(mol*s)'), n=-5, Ea=(2295, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.4e+25, 'cm^3/(mol*s)'), n=-5.05, Ea=(2454, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + """, +) + +entry( + index=422, + label="N2O + H <=> HNNO", + kinetics=Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), + elementary_high_p=True, + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + Part of the "N2O Pathway" + See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 + """, +) + +entry( + index=423, + label="NH2 + OH <=> NH2O + H", + kinetics=Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(77.1, 'kJ/mol'), T0=(1, 'K')), + shortDesc=u"""[Mousavipour2009]""", + longDesc= + u""" + R3 + CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p) + Passes through NH2OH*, should be re-computed as PDep + This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit + """, +) + +entry( + index=424, + label="NH2 + OH <=> NHOH + H", + duplicate=True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(131.1, 'kJ/mol'), T0=(1, 'K')), + Arrhenius(A=(5.0e+11, 'cm^3/(mol*s)'), n=0, Ea=(107.9, 'kJ/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""[Mousavipour2009]""", + longDesc= + u""" + R4 & R5 (cis & trans NHOH) + CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p) + Passes through NH2OH*, should be re-computed as PDep + This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit + """, +) + +entry( + index=425, + label="NO2 + O <=> NO + O2", + duplicate=True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(2.589e+15, 'cm^3/(mol*s)'), n=-1.035, Ea=(226, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.242e+16, 'cm^3/(mol*s)'), n=-0.861, Ea=(50917, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc=u"""[Xu2021]""", + longDesc= + u""" + low-T experiments and high-T W3X-L calculations + """, +) + +entry( + index=426, + label="NH2 <=> NH + H", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(318, 'kJ/mol'), + T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(4000, 'K'))), + shortDesc=u"""[Wagner1998]""", + longDesc= + u""" + R5a + Experimental + """, +) + +entry( + index=427, + label='NH2 + HNO <=> NH3 + NO', + duplicate=True, + kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2021]""", + longDesc= +u""" +Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from +[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009] +the potential energy surface of this reaction has been computed by single-point calculations at the +CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level. +Previously taken from [Lin1996a] in reverse. +Reaction Part of the "Thermal de-NOx" mechanism + k1 on p. 7519 + T range: 300-5000 K + calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory + Added as a training reaction to H_Abstraction +""", +) + +entry( + index=428, + label='NH2 + HNO <=> NH3 + NO', + duplicate=True, + kinetics=PDepArrhenius( + pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius=[ + Arrhenius(A=(2.18e-18, 'cm^3/(mol*s)'), n=8.17, Ea=(9064, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.71e-17, 'cm^3/(mol*s)'), n=7.79, Ea=(6576, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.14e-12, 'cm^3/(mol*s)'), n=6.56, Ea=(3279, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.83e-08, 'cm^3/(mol*s)'), n=5.29, Ea=(469, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.70e-05, 'cm^3/(mol*s)'), n=4.49, Ea=(-1157, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.31e-03, 'cm^3/(mol*s)'), n=4.11, Ea=(-1938, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + elementary_high_p = True, + shortDesc=u"""[Lin2009c]""", + longDesc= +u""" +k3, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) +""", +) + +entry( + index=429, + label='NH2 + HNO <=> NH2NO + H', + duplicate=True, + kinetics=PDepArrhenius( + pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius=[ + Arrhenius(A=(2.39e+03, 'cm^3/(mol*s)'), n=2.70, Ea=(256, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.29e+03, 'cm^3/(mol*s)'), n=2.56, Ea=(18, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.07e+04, 'cm^3/(mol*s)'), n=2.36, Ea=(-354, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.43e+05, 'cm^3/(mol*s)'), n=2.15, Ea=(-759, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.21e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-1166, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.95e+06, 'cm^3/(mol*s)'), n=1.92, Ea=(-1312, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + elementary_high_p = True, + shortDesc=u"""[Lin2009c]""", + longDesc= +u""" +k5, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) +""", +) + +entry( + index=430, + label="N2 <=> N + N", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.89e+18, 'cm^3/(mol*s)'), n=-0.8, Ea=(224.95, 'kcal/mol'), T0=(1, 'K')), + efficiencies={'O': 16.25, '[C-]#[O+]': 18.75, 'O=C=O': 3.75, 'C': 16.25, 'CC': 16.25}), + shortDesc=u"""[Dagaut1998]""", + longDesc= + u""" + R1 Table I + Ultimate source is unclear. + """, +) + +entry( + index=431, + label="HNO + HNO <=> N2O + H2O", + kinetics=Arrhenius(A=(8.4e+8, 'cm^3/(mol*s)'), n=0.0, Ea=(3102, 'cal/mol'), + T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(520, 'K')), + shortDesc=u"""[Herron1991]""", + longDesc= + u""" + based on experimental observations by He et al., 10.1021/j100330a028, https://www.osti.gov/biblio/5992224 + """, +) + +entry( + index=432, + label="N2H2 <=> NNH + H", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=1.2, Ea=(293000, 'kJ/mol'), T0=(1, 'K'))), + shortDesc = u"""[Mei2019]""", + longDesc = +u""" +Reinterpreted rate coefficient based on the Miller and Bowman's work (https://doi.org/10.1016/0360-1285(89)90017-8) +with updated energies by Klippenstein et al. [Klippenstein2009a]. +Actual rate is in their SI: +N2H2+M=NNH+H+M 3.80E+13 1.2 70100 ! PW ZXY_20190214 estimated from 1979 Miller PECS and the PES calculated by SJK2009 JPCA +""", +) + +entry( + index=433, + label="NH3 + NH2 <=> N2H3 + H2", + kinetics=Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(58.8, 'kcal/mol'), + T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Marshall2023]""", + longDesc= + u""" + CBS-APNO//M062X/6-311++G(2df,2p) + This is the upper bound for the rate coefficient + """, ) From d3bbeafc2402f689300a96156cc88269fbd32dde Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 28 Dec 2023 09:18:36 +0200 Subject: [PATCH 9/9] Updated N2H3 + NH2 <=> N2H2 + NH3 in HydrazinePDep --- input/kinetics/libraries/HydrazinePDep/reactions.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/input/kinetics/libraries/HydrazinePDep/reactions.py b/input/kinetics/libraries/HydrazinePDep/reactions.py index ad1d4ba16c..7cceacf401 100644 --- a/input/kinetics/libraries/HydrazinePDep/reactions.py +++ b/input/kinetics/libraries/HydrazinePDep/reactions.py @@ -139,11 +139,11 @@ index = 7, label = "N2H3 + NH2 <=> N2H2 + NH3", duplicate = True, - kinetics = Arrhenius(A=(9.2e+05, 'cm^3/(mol*s)'), n=1.94, Ea=(-1.152, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(6.08e-01, 'cm^3/(mol*s)'), n=3.57, Ea=(1194, 'cal/mol'), T0=(1, 'K')), longDesc = u""" -Taken from the Nitrogen_Dean_and_Bozzelli library -The same rate appears in the NOx2018 library +Taken from https://doi.org/10.1021/acs.jpca.0c03144 +Also available from D&B (the same rate appears in the NOx2018 library) D&B estimated this rate of the direct hydrogen transfer reaction (not including the well-skipping rate) """, )