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

S. Kondo, K. Tokuhashi, H. Nagai, A. Takahashi, M. Kaise,
M. Sugie, M. Aoyagi, and S. Minamino
[J. Phys. Chem., Vol.101, No.34, pp.6015-6022, 1997]


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.


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