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Ab initio SCF Calculation of the Fluoronium Ion: Geometry, electronic structure and vibrational constants

✍ Scribed by Urs P. Wild; Tae-Kyu Ha; Guido A. Raggio; Hans U. Keller; Peter O. Brunner

Publisher: John Wiley and Sons
Year: 1975
Tongue: German
Weight: 981 KB
Volume: 58
Category: Article
ISSN: 0018-019X
DOI: 10.1002/hlca.19750580307

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✦ Synopsis

Abstract

An ab initio SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2° are predicted. The calculated vibrational frequencies for H~2~F^+^, HDF^+^, and D~2~F^+^ are in good agreement with the experimental data.

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