Abstract
An exhaustive and theoretical analysis for the CH3SCH3 + H and CH3CH2SCH3 + H reactions has been examined using quantum chemistry theory over the temperature range of 300–1500 K. The potential energy surface was obtained by the CCSD(T)/CBS//M06-2X/cc-pVTZ theory. The overall rate coefficients have been analyzed and the energetics and reaction enthalpies were also calculated. Three kinds of reaction channels have been analyzed: hydrogen abstraction, CH3S-transfer and CH3-transfer channels. In the CH3SCH3 + H reaction, the CH3S-transfer channel forming CH3SH + CH3• is more predominant. For the CH3CH2SCH3 + H reaction, the channel forming CH3SH + CH3CH2• is kinetically more favorable compared to the other channels at low temperature region.
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