diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 7367885da1..b257afd80f 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -1029,3 +1029,12 @@ 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 22853b509a..ecdefc7442 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -5984,6 +5984,19 @@ """, ) +entry( + index=373, + label='H2NN(T) + NH2OH <=> H2NO + 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"""[NH3]""", + longDesc= + u""" + x46 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=370, label='H2NN(T) + NH2OH <=> HNOH + N2H3', @@ -6101,6 +6114,19 @@ """, ) +entry( + index=393, + 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"""[NH3]""", + longDesc= + u""" + x66 + CBS-QB3 + """, +) + entry( index=394, label='HO2 + HONO <=> NO2 + H2O2', @@ -6218,6 +6244,19 @@ """, ) +entry( + index=412, + label='HNOH + O2 <=> HO2 + HNO', + 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"""[NH3]""", + longDesc= + u""" + x85 + CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/Def2TZVP + """, +) + entry( index=413, label='HO2 + HNO <=> O2 + H2NO', @@ -6240,6 +6279,19 @@ """, ) +entry( + index=415, + 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"""[NH3]""", + longDesc= + u""" + x88 + CBS-QB3 + """, +) + entry( index=416, label='H2NO + N2H2 <=> NNH + NH2OH', @@ -6266,6 +6318,19 @@ """, ) +entry( + index=419, + label='NNH + NH3O <=> H2NO + 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"""[NH3]""", + longDesc= + u""" + x92 + CBS-QB3 + """, +) + entry( index=420, label='HNNO + N2H2 <=> NNH + NH2NO', @@ -6305,6 +6370,19 @@ """, ) +entry( + index=424, + 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"""[NH3]""", + longDesc= + u""" + x111 + RMG Family: HO2 Elimination from Peroxy Radical + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) @@ -6317,18 +6395,6 @@ -entry( - index=602, - label='HNOH + O2 <=> HO2 + HNO', - 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"""[NH3]""", - longDesc= - u""" - x85 - !!! MIT rate - """, -) entry( index=603,