NH3

ReactionMechanismGenerator · Jul 24, 2023 · 0ce4eb9 · 0ce4eb9
1 parent 31dbc8d
commit 0ce4eb9
Showing 1 changed file with 66 additions and 0 deletions.
diff --git 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',