diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index ecdefc7442..9e5db64ed0 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -5614,8 +5614,8 @@ ) entry( - index=328, - label='HO2 + NH(T) <=> N + H2O2', + index=329, + 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"""[NH3]""", @@ -5693,7 +5693,7 @@ entry( index=335, - label='N + HNOH <=> NH(T) + HNO(S)', + label='N + HNOH <=> 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"""[NH3]""", @@ -5833,7 +5833,7 @@ entry( index=348, - label='NH(T) + HNOH <=> HNO(S) + NH2', + label='NH + HNOH <=> 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"""[NH3]""", @@ -5998,7 +5998,7 @@ ) entry( - index=370, + index=375, label='H2NN(T) + NH2OH <=> HNOH + 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')), @@ -6114,6 +6114,19 @@ """, ) +entry( + index=391, + 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"""[NH3]""", + longDesc= + u""" + x64 + CBS-QB3 + """, +) + entry( index=393, label='HONO + H2NN(T) <=> NO2 + N2H3', @@ -6166,6 +6179,19 @@ """, ) +entry( + index=399, + 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"""[NH3]""", + longDesc= + u""" + x72 + CBS-QB3 + """, +) + entry( index=400, label='HONO + HNNO <=> NO2 + NH2NO', @@ -6358,8 +6384,60 @@ ) entry( - index=421, - label='NH(T) + N2H3 <=> NHNH2NH', + index=427, + label='H2NO + NH3O <=> H2NO + 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"""[NH3]""", + longDesc= + u""" + x100 + CBS-QB3 + """, +) + +entry( + index=428, + label='HNOH + NH3O <=> H2NO + 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"""[NH3]""", + longDesc= + u""" + x101 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=430, + label='HNNO + NH2OH <=> H2NO + 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"""[NH3]""", + longDesc= + u""" + x103 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=431, + label='HNOH + 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"""[NH3]""", + longDesc= + u""" + x104 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=435, + label='NH + N2H3 <=> NHNH2NH', 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"""[NH3]""", @@ -6371,7 +6449,21 @@ ) entry( - index=424, + index=436, + label='NO + H2NN(S) <=> HNOH + 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"""[NH3]""", + longDesc= + u""" + x109 + synch double H abs + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=438, 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')),