A quantum chemical study on hydrogen radical reactions with methane and silane

Kota Sato, Kuniharu Kojima, Masashi Kawasaki, Yoshio Matsuzaki, Tsuneo Hirano, Masatake Nakano, Hideomi Koinuma

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

A quantum chemical study on the reaction of CH4, CF4, SiH4, and SiF4 with a hydrogen radical is performed on the basis of an ab initio molecular orbital calculation to predict the photochemical reactivity of methane, silane, and their analogues. The transition state geometry of the reactions is determined by employing a 3-21G basis set. The total energies of reactant molecules at the initial, transition, and final states are calculated by employing a 6-31G** basis set. The exponential parts of the rate constants of these reactions determined from these energies on the basis of the transition state theory are in good agreement with the experimentally obtained relative rates of the reaction. The present calculation was consistent with the experimental results of photochemical reactions for methane and silane derivatives.

Original languageEnglish
Pages (from-to)2145-2146
Number of pages2
JournalJournal of Applied Physics
Volume65
Issue number5
DOIs
Publication statusPublished - 1989
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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