NH3

ReactionMechanismGenerator · Aug 8, 2023 · fa0bd2e · fa0bd2e
1 parent 97e5d65
commit fa0bd2e
Showing 1 changed file with 39 additions and 2 deletions.
diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -5906,6 +5906,19 @@
     """,
 )
 
+entry(
+    index=357,
+    label='N2H3 + H <=> H2NN(T) + H2',
+    kinetics=Arrhenius(A=(4.33362e+07, 'cm^3/(mol*s)'), n=1.78415, Ea=(3.69912, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x30
+    CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp
+    """,
+)
+
 entry(
     index=359,
     label='HO2 + N2H3 <=> H2O2 + H2NN(T)',
@@ -6435,6 +6448,19 @@
     """,
 )
 
+entry(
+    index=434,
+    label='N2H3O + HNO <=> NH2NO + H2NO',
+    kinetics=Arrhenius(A=(1.94018e-06, 'cm^3/(mol*s)'), n=5.14382, Ea=(5.70077, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x107
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2-TZVP
+    """,
+)
+
 entry(
     index=435,
     label='NH + N2H3 <=> NHNH2NH',
@@ -6476,8 +6502,19 @@
     """,
 )
 
-
-
+entry(
+    index=439,
+    label='HNO2 + H2NO <=> HONO + HNOH',
+    kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211,'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x112
+    a-synch double H abs
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+    """,
+)