VIII-A-4 Theoretical Study of Elementary Reactions Relevant to Low-Temperature Silane Oxidation

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.


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