Zhang Qingzhu, Wang Shapkun, Liu Chuanpu, Zhang Jiguo, Ru Miaoyan, Gu Yuezhu. Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 528-532. doi: 10.1088/1674-0068/13/5/528-532
Citation: Zhang Qingzhu, Wang Shapkun, Liu Chuanpu, Zhang Jiguo, Ru Miaoyan, Gu Yuezhu. Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 528-532. doi: 10.1088/1674-0068/13/5/528-532

Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory

doi: 10.1088/1674-0068/13/5/528-532
  • Received Date: 1999-12-01
  • The abstract reaction of CH3SiH3with O has been studied by using variational transition-state theory, which is based on the information on geometries, frequencies and energies calculated by ab initio a-long the minimumenergy path. The mechanismof thisreaction hasbeen revealed. The rate constantsof the main path were calculated for the temperature range 2981000K. The result indicates that the variational ef-fect on thisreaction isgreat andthe tunnelingeffect isveryobviousat lowertemperature. The rate constants calculated match well with the experiment.
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Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory

doi: 10.1088/1674-0068/13/5/528-532

Abstract: The abstract reaction of CH3SiH3with O has been studied by using variational transition-state theory, which is based on the information on geometries, frequencies and energies calculated by ab initio a-long the minimumenergy path. The mechanismof thisreaction hasbeen revealed. The rate constantsof the main path were calculated for the temperature range 2981000K. The result indicates that the variational ef-fect on thisreaction isgreat andthe tunnelingeffect isveryobviousat lowertemperature. The rate constants calculated match well with the experiment.

Zhang Qingzhu, Wang Shapkun, Liu Chuanpu, Zhang Jiguo, Ru Miaoyan, Gu Yuezhu. Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 528-532. doi: 10.1088/1674-0068/13/5/528-532
Citation: Zhang Qingzhu, Wang Shapkun, Liu Chuanpu, Zhang Jiguo, Ru Miaoyan, Gu Yuezhu. Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 528-532. doi: 10.1088/1674-0068/13/5/528-532

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