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Database modifications for better [C], [CH], [CH2], [OH] electric state consistency #175

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Merged
KEHANG merged 1 commit into from
Mar 28, 2017
Merged

Database modifications for better [C], [CH], [CH2], [OH] electric state consistency #175

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3 changes: 2 additions & 1 deletion input/kinetics/families/R_Addition_MultipleBond/rules.py
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Original file line number Diff line number Diff line change
Expand Up @@ -40459,7 +40459,7 @@

entry(
index = 3201,
label = "N3t_N3t;CH_quartet",
label = "N3t_N3t;CH_doublet",
kinetics = ArrheniusEP(
A = (3.6e+28, 'cm^3/(mol*s)'),
n = -5.84,
Expand All @@ -40473,6 +40473,7 @@
longDesc =
u"""
Added by Beat Buesser, value for reaction: CH + N2 = HCNN (B&D #24a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
Here CH is in its ground state (doublet), as specified in B&D p. 221: The initially formed adduct from CH+N2 is a doublet, and there's a surface crossing to eventually form HCN + N.
""",
)

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