Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by gaussian-2 theory

Shigeo Kondo, Kazuaki Tokuhashi, Hidekazu Nagai, Akifumi Takahashi, Masahiro Kaise, Masaaki Sugie, Mutsumi Aoyagi, Koichi Mogi, Satoshi Minamino

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)6015-6022
Number of pages8
JournalJournal of Physical Chemistry A
Volume101
Issue number34
DOIs
Publication statusPublished - Aug 21 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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