A theoretical study of the structure and vibrational spectrum of trifluoromethoxide anion
- 20 June 1984
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 52 (3) , 743-748
- https://doi.org/10.1080/00268978400101521
Abstract
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 CF2O. These scaling factors have been employed successfully to calculate the vibrational frequencies of CF3O- in C 3v symmetry. The theoretical frequencies are in good agreement with those observed in crystalline CF3O-Cs+.Keywords
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