NH3

ReactionMechanismGenerator · Jul 31, 2023 · a76f12a · a76f12a
1 parent df3de7a
commit a76f12a
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Showing 2 changed files with 87 additions and 12 deletions.
diff --git 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
@@ -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,