Theoretical Studies on O and CH3SiH3 Reaction with the Variational Transitional State Theory
- Received Date: 1999-12-01
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.
|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|