A theoretical study on the electron-exchange mechanism in the CF3H+Ar(3P) →CF*3 + H + Ar reaction

Hideaki Takahashi, H. Ohoyama, T. Kasai, K. Kuwata, M. Nakano, K. Yamaguchi

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CF3H + Ar(3P) →CF*3 + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6a1 orbital of CF3H is responsible for the two reactive sites on the molecular axis and the la2 orbital for the side-on reactive site, confirming a close relationship between the spatial distribution of the molecular orbitals and the shape of opacity function.

Original languageEnglish
Pages (from-to)445-450
Number of pages6
JournalChemical Physics Letters
Volume224
Issue number5-6
DOIs
Publication statusPublished - 1994 Jul 22
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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