From 97e5d65cff08655a35b1ff359ce1ce991edcdc97 Mon Sep 17 00:00:00 2001
From: Alon Grinberg Dana <alon@technion.ac.il>
Date: Sun, 6 Aug 2023 00:17:41 +0300
Subject: [PATCH] NH3

---
 .../primaryNitrogenLibrary/reactions.py       | 108 ++++++++++++++++--
 1 file changed, 100 insertions(+), 8 deletions(-)

diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
index ecdefc7442..9e5db64ed0 100644
--- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
+++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -5614,8 +5614,8 @@
 )
 
 entry(
-    index=328,
-    label='HO2 + NH(T) <=> N + H2O2',
+    index=329,
+    label='HO2 + NH <=> 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]""",
@@ -5693,7 +5693,7 @@
 
 entry(
     index=335,
-    label='N + HNOH <=> NH(T) + HNO(S)',
+    label='N + HNOH <=> NH + HNO',
     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]""",
@@ -5833,7 +5833,7 @@
 
 entry(
     index=348,
-    label='NH(T) + HNOH <=> HNO(S) + NH2',
+    label='NH + HNOH <=> HNO + 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]""",
@@ -5998,7 +5998,7 @@
 )
 
 entry(
-    index=370,
+    index=375,
     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')),
@@ -6114,6 +6114,19 @@
     """,
 )
 
+entry(
+    index=391,
+    label='NO2 + HNO2 <=> NO2 + HONO',
+    kinetics=Arrhenius(A=(1.74489e-21, 'cm^3/(mol*s)'), n=9.44235, Ea=(70.3648, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x64
+    CBS-QB3
+    """,
+)
+
 entry(
     index=393,
     label='HONO + H2NN(T) <=> NO2 + N2H3',
@@ -6166,6 +6179,19 @@
     """,
 )
 
+entry(
+    index=399,
+    label='HNO2 + HNNO <=> NO2 + NH2NO',
+    kinetics=Arrhenius(A=(6.49987e-13, 'cm^3/(mol*s)'), n=7.22365, Ea=(49.3044, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x72
+    CBS-QB3
+    """,
+)
+
 entry(
     index=400,
     label='HONO + HNNO <=> NO2 + NH2NO',
@@ -6358,8 +6384,60 @@
 )
 
 entry(
-    index=421,
-    label='NH(T) + N2H3 <=> NHNH2NH',
+    index=427,
+    label='H2NO + NH3O <=> H2NO + NH2OH',
+    kinetics=Arrhenius(A=(0.93416, 'cm^3/(mol*s)'), n=3.47676, Ea=(-7.87813, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x100
+    CBS-QB3
+    """,
+)
+
+entry(
+    index=428,
+    label='HNOH + NH3O <=> H2NO + NH2OH',
+    kinetics=Arrhenius(A=(9.10472, 'cm^3/(mol*s)'), n=3.66473, Ea=(-5.31092, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x101
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+    """,
+)
+
+entry(
+    index=430,
+    label='HNNO + NH2OH <=> H2NO + NH2NO',
+    kinetics=Arrhenius(A=(1.91127e-12, 'cm^3/(mol*s)'), n=6.6384, Ea=(24.1922, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x103
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+    """,
+)
+
+entry(
+    index=431,
+    label='HNOH + NH2NO <=> HNNO + NH2OH',
+    kinetics=Arrhenius(A=(1.01102e-10, 'cm^3/(mol*s)'), n=6.24238, Ea=(15.2554, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x104
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+    """,
+)
+
+entry(
+    index=435,
+    label='NH + 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]""",
@@ -6371,7 +6449,21 @@
 )
 
 entry(
-    index=424,
+    index=436,
+    label='NO + H2NN(S) <=> HNOH + N2',
+    kinetics=Arrhenius(A=(1.42556, 'cm^3/(mol*s)'), n=3.42359, Ea=(1.9558, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[NH3]""",
+    longDesc=
+    u"""
+    x109
+    synch double H abs
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+    """,
+)
+
+entry(
+    index=438,
     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')),