PNL

ReactionMechanismGenerator · Oct 4, 2023 · e40f14f · e40f14f
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diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt
@@ -60,6 +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}

diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -142,6 +142,7 @@
 [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
+[Vahedpour2018] M. Vahedpour, H. Douroudgari, S. Afshar, S. Asgharzade, Chem. Phys. 2018, 507, 51-69, doi: 10.1016/j.chemphys.2018.03.022
 [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
@@ -1442,34 +1443,32 @@
 """,
 )
 
-# entry(
-#     index = 71,
-#     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 NNH 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 = "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 = 72,
@@ -1658,6 +1657,21 @@
 """,
 )
 
+entry(
+    index = 84,
+    label = "NH2 + OH <=> NH(S) + H2O",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(6.54e+09, 'cm^3/(mol*s)'), n=2.145, Ea=(1055.07, 'cal/mol'), T0=(1, 'K'),
+                         Tmin=(300, 'K'), Tmax=(2500, 'K')),
+    shortDesc = u"""[Vahedpour2018]""",
+    longDesc =
+u"""
+CSD(T)/6-311++G(3df, 3pd)
+R2, Table 6
+A rate is available from D&B, but it violates the collision limit.
+""",
+)
+
 entry(
     index = 85,
     label = "NNH + O2 <=> N2 + HO2",