引用本文:
Qing Zhu ZHANG, Chuan Pu LIU, Shao Kun WANG, Xin Ji XIE, Miao ZHANG, Yue She GU. Theoretical Studies on CH3SiH3+H→CH3SiH2+H2 Reaction with the Variational Transitional State Theory[J]. Chinese Chemical Letters,
2000, 12(2): 119-122.
Citation: Qing Zhu ZHANG, Chuan Pu LIU, Shao Kun WANG, Xin Ji XIE, Miao ZHANG, Yue She GU. Theoretical Studies on CH3SiH3+H→CH3SiH2+H2 Reaction with the Variational Transitional State Theory[J]. Chinese Chemical Letters, 2000, 12(2): 119-122.
Citation: Qing Zhu ZHANG, Chuan Pu LIU, Shao Kun WANG, Xin Ji XIE, Miao ZHANG, Yue She GU. Theoretical Studies on CH3SiH3+H→CH3SiH2+H2 Reaction with the Variational Transitional State Theory[J]. Chinese Chemical Letters, 2000, 12(2): 119-122.
Theoretical Studies on CH3SiH3+H→CH3SiH2+H2 Reaction with the Variational Transitional State Theory
摘要:
In this paper, the abstraction reaction of CH3SiH3 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 calculated by ab initio 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.
English
Theoretical Studies on CH3SiH3+H→CH3SiH2+H2 Reaction with the Variational Transitional State Theory
Abstract:
In this paper, the abstraction reaction of CH3SiH3 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 calculated by ab initio 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.
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