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Changed spin multiplicity for CH in CH + N2 = HCNN
in R_Add_MulBond family, index 3201
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input/kinetics/families/R_Addition_MultipleBond/rules.py

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@@ -40459,7 +40459,7 @@
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entry(
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index = 3201,
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label = "N3t_N3t;CH_quartet",
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label = "N3t_N3t;CH_doublet",
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kinetics = ArrheniusEP(
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A = (3.6e+28, 'cm^3/(mol*s)'),
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n = -5.84,
@@ -40473,6 +40473,7 @@
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longDesc =
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u"""
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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",
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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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""",
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)
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