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Corrected the NNH + O2 <=> N2 + HO2 rate from Miller2011
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input/kinetics/libraries/primaryNitrogenLibrary/reactions.py

Lines changed: 4 additions & 3 deletions
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@@ -1655,14 +1655,15 @@
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index = 85,
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label = "NNH + O2 <=> N2 + HO2",
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degeneracy = 1,
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kinetics = Arrhenius(A=(5.55e+13, 'cm^3/(mol*s)','*|/',1.5), n=-0.385, Ea=(-13.4, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2400, 'K')),
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kinetics = Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.385, Ea=(-13, 'cal/mol'),
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T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2400, 'K')),
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shortDesc = u"""[Miller2011]""",
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longDesc =
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u"""
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Part of the "NNH Pathway"
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p. 776
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p. 776 shows a different values, perhaps a mistake?
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Taken from Table 2 Reaction 39 and from SI: "NNH+O2=N2+HO2 5.6E14 -0.385 -13 ! pw"
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T range: 200-2400 K
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Uncertainty: a factor of 1.5
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calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level
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""",
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)

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