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• W1993669311 abstract "A dual-level direct dynamics study was carried out for the reactions CH3CHCl + HBr and CH3CCl2 + HBr. The minimum energy path (MEP) for both reactions are obtained by two density functional, BH&H-LYP with basis set 6-311G(d,p) and BB1K with basis set 6-31+G(d,p). The single-point energies along two MEPs are further improved with two methods, G2M and approximate QCISD(T)/6-311++G(3df,2pd), respectively. The similar results are obtained at the two methods. The rate constants for both reactions were evaluated using the improved canonical variational transition-state theory (ICVT) with the small-curvature tunneling correction (SCT) over a wide temperature range of 220-2200 K at the G2M// BH&H-LYP/6-311G(d,p) level. The calculated IVCT/SCT rate constants results are in reasonable agreement with the experimental results and exhibit the negative temperature dependence below 800 K for the reaction CH3CHCl with HBr. The variational effect and small-curvature tunneling effect are all important in the lower temperature range. (C) 2008 Elsevier B.V. All rights reserved." @default.
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• W1993669311 date "2008-06-01" @default.
• W1993669311 modified "2023-09-22" @default.
• W1993669311 title "A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3−n+HBr with n=1,2" @default.
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• W1993669311 doi "https://doi.org/10.1016/j.theochem.2008.02.025" @default.
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