replaced N2H3+NH2=H2NN(S)+NH3 with DeanBozz and removed N2H3+NH2=H2NN…

…(T)+NH3 to use the rate constant trained by DeanBozz.
ReactionMechanismGenerator · Sep 28, 2018 · da47f9b · da47f9b
1 parent ff7e4c5
commit da47f9b
Showing 1 changed file with 17 additions and 42 deletions.
diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -4321,48 +4321,23 @@
 """,
 )
 
-#entry(
-#    index = 240,
-#    label = "NH2 + N2H3 <=> H2NN(S) + NH3",
-#    degeneracy = 1,
-#    duplicate = True,
-#    kinetics = Arrhenius(
-#        A = (2.21757, 'cm^3/(mol*s)'),
-#        n = 6.42471,
-#        Ea = (61.9432, 'kJ/mol'),
-#        T0 = (1, 'K'),
-#        Tmin = (300, 'K'),
-#        Tmax = (2500, 'K'),
-#        comment = 'Fitted to 16 data points; dA = *|/ 1.81287, dn = +|- 0.0756373, dEa = +|- 0.49381 kJ/mol',
-#    ),
-#    longDesc =
-#u"""
-#calculated by alongd (xc1089) at the CCSD(T)-F12/cc-pVTZ//M06-2x/cc-pVTZ level of theory
-#rotor for NH2NHNH2 calculated at B3LYP/6-311++g(df,pd) in G03
-#Using BAC; frequencyScaleFactor = 0.975
-#""",
-#)
-#
-#entry(
-#    index = 241,
-#    label = "NH2 + N2H3 <=> H2NN(T) + NH3",
-#    degeneracy = 1,
-#    kinetics = Arrhenius(
-#        A = (2.21757, 'cm^3/(mol*s)'),
-#        n = 6.42471,
-#        Ea = (61.9432, 'kJ/mol'),
-#        T0 = (1, 'K'),
-#        Tmin = (300, 'K'),
-#        Tmax = (2500, 'K'),
-#        comment = 'Fitted to 16 data points; dA = *|/ 1.81287, dn = +|- 0.0756373, dEa = +|- 0.49381 kJ/mol',
-#    ),
-#    longDesc =
-#u"""
-#calculated by alongd (xc1089) at the CCSD(T)-F12/cc-pVTZ//M06-2x/cc-pVTZ level of theory
-#rotor for NH2NHNH2 calculated at B3LYP/6-311++g(df,pd) in G03
-#Using BAC; frequencyScaleFactor = 0.975
-#""",
-#)
+entry(
+    index = 240,
+    label = "NH2 + N2H3 <=> H2NN(S) + NH3",
+    degeneracy = 1,
+    duplicate = True,
+    kinetics = Arrhenius(
+        A = (3e+13, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (0, 'kJ/mol'),
+    ),
+    shortDesc = u"""[DeanBozz2000]""",
+    longDesc =
+u"""
+estimated from adduct formation of the CH3+CH3 reactions by using QRRK analysis.
+See [DeanBozz2000] 2.7.6 (f), pp. 247, and Table 2.2.19(e) on p. 334.
+""",
+)
 
 entry(
     index = 242,