f! PNL

ReactionMechanismGenerator · Nov 12, 2023 · e0634db · e0634db
1 parent e29a927
commit e0634db
Showing 1 changed file with 18 additions and 24 deletions.
diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -5629,28 +5629,6 @@
 """,
 )
 
-entry(
-    index=325,
-    label='NH2O + NH2 <=> NH3 + HNO',
-    kinetics=Arrhenius(A=(1.8e+06, 'cm^3/(mol*s)'), n=1.94, Ea=(-580, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(373, 'K')),
-    shortDesc=u"""[DeanBozz2000]""",
-    longDesc=
-u"""
-This is the recommended rate in [Glarborg2022]
-""",
-)
-
-entry(
-    index=326,
-    label='NH2O + NO2 <=> HNO + HONO',
-    kinetics=Arrhenius(A=(8.0e+11, 'cm^3/(mol*s)'), n=0.0, Ea=(6000, 'cal/mol'), T0=(1, 'K')),
-    shortDesc=u"""[Glarborg2022]""",
-    longDesc=
-u"""
-est.
-""",
-)
-
 entry(
     index=327,
     label="NO + H <=> HNO",
@@ -6635,7 +6613,7 @@
 entry(
     index=400,
     label='HNO2 + NH2O <=> HONO + HNOH',
-    kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211,'kJ/mol'),
+    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"""[GrinbergDana2024]""",
     longDesc=
@@ -6648,7 +6626,7 @@
 entry(
     index=401,
     label='NH + H <=> H2 + N',
-    kinetics=Arrhenius(A=(1.06816e+08, 'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218,'kJ/mol'),
+    kinetics=Arrhenius(A=(1.06816e+08, 'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218, 'kJ/mol'),
                        T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
     shortDesc=u"""[GrinbergDana2024]""",
     longDesc=
@@ -6673,6 +6651,19 @@
     """,
 )
 
+entry(
+    index=325,
+    label='HNO + O2 <=> NO + HO2',
+    kinetics=Arrhenius(A=(1.90122e-05, 'cm^3/(mol*s)'), n=5.12075, Ea=(31.0018, 'kJ/mol'),
+                       T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+    shortDesc=u"""[GrinbergDana2024]""",
+    longDesc=
+    u"""
+    x118
+    CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+    """,
+)
+
 entry(
     index=403,
     label='NH2 + O <=> HNO + H',
@@ -6930,6 +6921,9 @@
 u"""
 CASPT2
 Table 4
+
+Also available from NOx2018:
+    kinetics=Arrhenius(A=(2.3e02, 'cm^3/(mol*s)'), n=2.994, Ea=(18900, 'cal/mol'), T0=(1, 'K')),
 """,
 )