Journal of Physical Chemistry A, Vol.101, No.34, 6015-6022, 1997
Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by Gaussian-2 theory
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.