1. Dual-level direct dynamics studies on the reactions of tetramethylsilane with chlorine and bromine atoms.
- Author
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Hui Zhang, Gui-ling Zhang, Jing-yao Liu, Wen-jie Hou, Bo Liu, and Ze-sheng Li
- Subjects
HALOGENS ,CHLORINE ,BROMINE ,NONMETALS ,ATOMS - Abstract
The multiple-channel reactions Cl + Si(CH
3 )4 and Br + Si(CH3 )4 are investigated by direct dynamics method. The minimum energy path is calculated at the MP2/6-31+G(d,p) level, and energetic information is further refined by the MC-QCISD (single-point) method. The rate constants for individual reaction channel are calculated by the improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200–3,000 K. The theoretical three-parameter expression k1 ( T) = 9.97 × 10−13 T0.54 exp(613.22/ T) and k2 ( T) = 1.16 × 10−17 T2.30 exp(−3525.88/ T) (in unit of cm3 molecule−1 s−1 ) are given. Our calculations indicate that hydrogen abstraction channel is the major channel due to the smaller barrier height among feasible channels considered. [ABSTRACT FROM AUTHOR]- Published
- 2010
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