Ab Initio Energetic Calculations of Elementary Reactions Relevant to Low-Temperature Silane Oxidation by Gaussian-2 Theory

Abstract

Ab initio G-2 calculations have been carried out for a number of elementary reactions relevant to low-temperature silane oxidation. The calculations have been made to identify the chain-branching process which enables the spontaneous ignition of silane at room temperature. Extensive calculations have also been made for the reactions of major intermediates with hydrogen atoms and water vapor.