The general valence force field of perchloryl fluoride

K. Ol Christe, E. C. Curtis, W. Sawodny, H. Härtner, G. Fogarasi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The i.r. specta of FClO3 in Ne, N2 and Ar matrices were recorded and the 35Cl37Cl isotopic shifts were measured. The Coriolis constants of the E-species vibrations were redetermined and together with the isotopic data used for the computation of a general valence force field. The A1 block, for which only isotopic frequencies are available, was fixed with the help of ab initio force constant calculations. It is shown that ν2 and ν3 are best described as an antisymmetric and a symmetric combination, respectively, of the CIF stretching and the ClO3 bending motions. Comparison with 13 previously published force fields demonstrates the inadequacy of underdetermined force fields for strongly coupled systems, such as FClO3. The ClO and ClF stretching force constants were found to be 9.76 and 3.49 mdyn Å-1, respectively, in good agreement with those expected for a mainly covalent ClF single and ClO double bonds.

Original languageEnglish
Pages (from-to)549-556
Number of pages8
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume37
Issue number7
DOIs
Publication statusPublished - 1981

    Fingerprint

ASJC Scopus subject areas

  • Engineering(all)

Cite this