Theoretical Studies on CH_3SiH_3+H→CH_3SiH_2+H_2 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 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.