Theoretical characterization of the trifluoromethoxy radical

J. S. Francisco, I. H. Williams

Research output: Contribution to journalArticle

Abstract

The electronic structure, geometry, vibrational frequencies and intensities for the ground and first excited states of the trifluoromethoxy radical have been calculated at the RHF/3-21G level of theory. The consequences of Jahn-Teller distortion and of negative hyperconjugation are discussed and the advantage of analytical determination of harmonic force constants is demonstrated.

Original languageEnglish
Pages (from-to)240-246
Number of pages7
JournalChemical Physics Letters
Volume110
Issue number3
DOIs
Publication statusPublished - 28 Sep 1984

ASJC Scopus subject areas

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

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