A theoretical study of the structure and vibrational spectrum of trifluoromethoxide anion

J. S. Francisco, I. H. Williams

Research output: Contribution to journalArticle


Optimized geometries and harmonic force constants have been calculated at the 3-21 G level of ab initio SCF MO theory for carbonyl fluoride and trifluoromethoxide anion. Scaling factors for diagonal valence force constants have been determined by comparison of frequencies calculated and observed for 17 in-plane vibrational modes of four isotopomers of CF20. These scaling factors have been employed successfully to calculate the vibrational frequencies of CF:lO in Cm, symmetry. The theoretical frequencies are in good agreement with those observed in crystalline CF30Cs+.

Original languageEnglish
Pages (from-to)743-748
Number of pages6
JournalMolecular Physics
Issue number3
Publication statusPublished - 1 Jan 1984

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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