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Title: Ab initio quantum chemical studies of reaction mechanism for triplet CH2 with CN radical
Journal: J. Mol. Struct. (Theochem)
Volume: 713
Page(s): 71 - 78
Year: 2005
Comments: Four reactions abstracted. Others could be abstracted but the products are likely unstable kinetically; that is, they seem unlikely to observed in expts.
Reference type: Journal article
Squib: 2005DU/ZHA71-78
Reaction:
CH2(X3B_1) + CN → CH(X2 Pi) + HCN
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
The reaction was performed using the G2MP2 theory, which uses MP2 instead of MP4 for the basis set extension corrections in G2 calculations. The geometries of reactants, intermediates, transition states and products are optimized at the UMP2(FULL) level of theory with the standard 6-31g(d) basis set. The harmonic frequencies of all species of interest are calculated at the same level. On the basis of the geometries optimization, a series of single point energies are calculated at UMP2/6-311G(d,p), UQCISD(T)/6-311G(d,p), and UMP2/6-311CG(3df,2p) levels.
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