Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms |
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| Authors: | Yuan Zhang Hui Zhang Jing-Yao Liu Xue-Mei Duan Ze-Sheng Li |
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| Affiliation: | (1) College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China;(2) College of Chemistry, Beijing Normal University, Beijing, 100875, China;(3) Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China;(4) Academy of Fundamental and Interdisciplinary Sciences, Department of Chemistry, Harbin Institute of Technology, Harbin, 150080, People’s Republic of China;(5) School of Sciences, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China; |
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| Abstract: | Theoretical studies are carried out on the multi-channel reactions of SiH(CH3)3 with Cl (reaction 1, R1) and Br atoms (R2) 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 channels, R1a, R1b-in, R1b-out, R1c, R1d, R2a, R2b-in, R2b-out, R2c, and R2d, are calculated by the improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range 200–1,500 K. The theoretical three-parameter expressions k 1 (T) = 6.30 × 10−15 T 1.36exp(704.94/T) and k 2 (T) = 9.41 × 10−26 T 4.89exp(−1,033.80/T) cm3 molecule−1 s−1 are given. Our calculations indicate that reaction channels R1c and R2c are the major channel. |
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