diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 76d1159194..3e78722a4a 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -5805,6 +5805,20 @@ """, ) +entry( + index=350, + 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"""[NH3]""", + 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=351, label='NH + HO2 <=> O2 + NH2', @@ -5905,6 +5919,19 @@ """, ) +entry( + index=377, + 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"""[NH3]""", + longDesc= + u""" + x50 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=378, label='HNO + NNH <=> NO + N2H2', @@ -5957,6 +5984,19 @@ """, ) +entry( + index=390, + 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"""[NH3]""", + longDesc= + u""" + x63 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=395, label='HNO2 + HO2 <=> NO2 + H2O2', @@ -5970,6 +6010,19 @@ """, ) +entry( + index=398, + label='HNO2 + H2NO <=> 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"""[NH3]""", + longDesc= + u""" + x71 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=401, label='H + HONO <=> NO + H2O', @@ -6044,6 +6097,19 @@ """, ) +entry( + index=416, + label='H2NO + 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"""[NH3]""", + longDesc= + u""" + x89 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + entry( index=418, label='NNH + H2NN(S) <=> NNH + N2H2',