Abstract
By means of direct dynamics methods theoretical investigations are carried out on the multiple-channel reaction system Cl + CH 3S(O)CH 3. The optimized geometries, frequencies and minimum energy path (MEP) are all obtained at the BH&H-LYP/6-311G(2d,2p) level, and energetic information is further refined by the MC-QCISD (single-point) theory. The rate constants for two main reaction channels, to yield CH 3S(O)CH 2 + HCl and to yield CH 3S(O)Cl + CH 3, are calculated by canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions over the wide temperature region 200–2000 K. The theoretical overall rate constants and the branching ratio are in good agreement with the available experimental data; and the three-parameter formula k = 1.32 × 10 −16 T 2.18exp(−48.12/ T) cm 3 molecule −1 s −1 over the temperature region 200–2000 K is given. For the title reaction, CH 3S(O)CH 2 + HCl is the major product, and CH 3S(O)Cl + CH 3 is a minor product over the whole temperature region.
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