Rates of Formation of Silaethylene and the Methyl and Silyl Radicals by the Pyrolysis of Methylsilane

Abstract

A quantum chemical study of the rates of chemical reactions of formation of silaethylene and the methyl and silyl radicals by the pyrolysis of methylsilane in the gas phase was performed. The geometry and thermodynamic characteristics of the compounds participating in the chemical reactions were calculated by an ab initio method according to the second-order Møller–Plesset perturbation theory with the 6–31+G basis set at temperatures up to 2700 K. The equilibrium constants and rates of the studied reactions were calculated, and so were the pre-exponential factor and activation energy for the Arrhenius equation.