added halogen training reactions from CF2BrCl and CH3Cl kinetic libra…

…ries
ReactionMechanismGenerator · Aug 9, 2021 · dd66f46 · dd66f46
1 parent 604712c
commit dd66f46
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diff --git a/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt
@@ -200,3 +200,13 @@ multiplicity 2
 7    H u0 p0 c0 {2,S}
 8    H u0 p0 c0 {2,S}
 
+CHClO
+1 *3 Cl u0 p3 c0 {3,S}
+2 *4 O  u0 p2 c0 {3,D}
+3 *1 C  u0 p0 c0 {1,S} {2,D} {4,S}
+4 *2 H  u0 p0 c0 {3,S}
+
+ClH
+1 *3 Cl u0 p3 c0 {2,S}
+2 *2 H  u0 p0 c0 {1,S}
+
diff --git a/input/kinetics/families/1,2_Insertion_CO/training/reactions.py b/input/kinetics/families/1,2_Insertion_CO/training/reactions.py
@@ -193,3 +193,17 @@
 # """,
 # )
 
+entry(
+    index = 8,
+    label = "CHClO <=> CO + ClH",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(1.1e+30,'s^-1'), n=-5.19, Ea=(92960,'cal/mol'), T0=(1,'K')),
+    rank = 3,
+    shortDesc = """The chemkin file reaction is CLCHO <=> CO + HCL""",
+    longDesc = 
+"""
+Training reaction from kinetics library: CH3Cl
+Original entry: CLCHO <=> CO + HCL
+""",
+)
+