Theoretical Studies on CH_3SiH_3+H→CH_3SiH_2+H_2 Reaction with the Variational Transitional State Theory

Theoretical Studies on CH_3SiH_3+H→CH_3SiH_2+H_2 Reaction with the Variational Transitional State Theory

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摘要 In this paper. the abstraction reaction of CH_3SiH_3 with H has been studied by using the 'direct dynamics' method of variational transition-state theory. which is based on the information on geometries. frequencies and energies calculalcd by ab inito along the minimum energy path. The rate constants of the title reaction were calculated for the range of temperature 298-1700 K. The rate constants calculated match well with the experimental values. In this paper. the abstraction reaction of CH_3SiH_3 with H has been studied by using the 'direct dynamics' method of variational transition-state theory. which is based on the information on geometries. frequencies and energies calculalcd by ab inito along the minimum energy path. The rate constants of the title reaction were calculated for the range of temperature 298-1700 K. The rate constants calculated match well with the experimental values.

作者 Qing Zhu ZHANG Chuan Pu LIU Shao Kun WANG Xin Ji XIE Miao ZHANG Yue She GU (School of Chemistry. State Key Laboratory of Crystal Materials, Shandong University Jinan 250100)

出处《Chinese Chemical Letters》 SCIE CAS CSCD 2000年第2期119-122,共4页 中国化学快报（英文版）

关键词 Variational transition state tunneling effect rate constants. Variational transition state, tunneling effect, rate constants.

分类号 O621 [理学—有机化学]

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Chinese Chemical Letters

2000年第2期

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Theoretical Studies on CH_3SiH_3+H→CH_3SiH_2+H_2 Reaction with the Variational Transitional State Theory

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