Shigeo KONDO (Nat. Inst. Materials and Chemical Research), Satoshi MINAMINO and Mutsumi AOYAGI
[J. Phy.Chem. A 101, 6015 (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 performed for the reactions of major intermediates with hydrogen atoms and water vapor.