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NH3
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@alongd
alongd committed Jul 28, 2023
1 parent 0ce4eb9 commit df3de7a
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Showing 2 changed files with 189 additions and 26 deletions.
10 changes: 10 additions & 0 deletions input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -376,6 +376,16 @@ 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}
Expand Down
205 changes: 179 additions & 26 deletions input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5613,6 +5613,19 @@
""",
)

entry(
index=328,
label='HO2 + NH(T) <=> 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]""",
longDesc=
u"""
x2
CBS-QB3
""",
)

entry(
index=330,
label='N + HNO2 <=> NO2 + NH',
Expand Down Expand Up @@ -5678,6 +5691,19 @@
""",
)

entry(
index=335,
label='N + HNOH <=> NH(T) + HNO(S)',
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]""",
longDesc=
u"""
x8
CBS-QB3
""",
)

entry(
index=336,
label='NH + HNOH <=> N + NH2OH',
Expand Down Expand Up @@ -5805,6 +5831,19 @@
""",
)

entry(
index=348,
label='NH(T) + HNOH <=> HNO(S) + 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]""",
longDesc=
u"""
x21
CBS-QB3
""",
)

entry(
index=350,
label='NH + N2H3 <=> NH2 + H2NN(T)',
Expand Down Expand Up @@ -5880,6 +5919,19 @@
""",
)

entry(
index=360,
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"""[NH3]""",
longDesc=
u"""
x33
CBS-QB3
""",
)

entry(
index=366,
label='NNH + N2H4 <=> N2H2 + N2H3',
Expand All @@ -5893,6 +5945,19 @@
""",
)

entry(
index=368,
label='HNOH + 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"""[NH3]""",
longDesc=
u"""
x41
CBS-QB3
""",
)

entry(
index=369,
label='HNNO + N2H4 <=> NH2NO + N2H3',
Expand All @@ -5919,6 +5984,19 @@
""",
)

entry(
index=370,
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')),
shortDesc=u"""[NH3]""",
longDesc=
u"""
x48
CBS-QB3
""",
)

entry(
index=377,
label='H2NN(T) + NH2NO <=> HNNO + N2H3',
Expand Down Expand Up @@ -5971,6 +6049,32 @@
""",
)

entry(
index=381,
label='HNO + H2NO <=> 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"""[NH3]""",
longDesc=
u"""
x54
CBS-QB3
""",
)

entry(
index=382,
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"""[NH3]""",
longDesc=
u"""
x55
CBS-QB3
""",
)

entry(
index=383,
label='HNO + NO2 <=> NO + HNO2',
Expand All @@ -5997,6 +6101,19 @@
""",
)

entry(
index=394,
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"""[NH3]""",
longDesc=
u"""
x67
CBS-QB3
""",
)

entry(
index=395,
label='HNO2 + HO2 <=> NO2 + H2O2',
Expand All @@ -6023,6 +6140,19 @@
""",
)

entry(
index=400,
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"""[NH3]""",
longDesc=
u"""
x73
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
""",
)

entry(
index=401,
label='H + HONO <=> NO + H2O',
Expand Down Expand Up @@ -6075,6 +6205,19 @@
""",
)

entry(
index=411,
label='HO2 + HNNO <=> O2 + NH2NO',
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"""[NH3]""",
longDesc=
u"""
x84
CBS-QB3
""",
)

entry(
index=413,
label='HO2 + HNO <=> O2 + H2NO',
Expand Down Expand Up @@ -6123,47 +6266,57 @@
""",
)









entry(
index=420,
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"""[NH3]""",
longDesc=
u"""
x93
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
""",
)

entry(
index=501,
label='NH + HNO <=> HNOH + N',
kinetics=Arrhenius(A=(2.427e-10, 'cm^3/(mol*s)'), n=6.3926, Ea=(108.157, 'kJ/mol'),
index=421,
label='HNOH + 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"""[NH3]""",
longDesc=
u"""
x8
!!! need to upgrade, TS geo is def2tzvp, not aug-cc-pvtz
Disprop, no rates at kinetics nist
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP
""",
u"""
x94
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
""",
)

entry(
index=504,
label='NH + HO2 <=> N + H2O2',
kinetics=Arrhenius(A=(5.82115e+06, 'cm^3/(mol*s)'), n=2.06952, Ea=(257.265, 'kJ/mol'),
index=421,
label='NH(T) + 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]""",
longDesc=
u"""
x2
!!! need to upgrade, TS geo is def2tzvp, not aug-cc-pvtz
H_Abs, no rates at kinetics nist
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP
""",
u"""
x108
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
""",
)













entry(
index=602,
label='HNOH + O2 <=> HO2 + HNO',
Expand Down

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