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Ab initio SCF Calculation of the Fluoronium Ion: Geometry, electronic structure and vibrational constants
Author(s) -
Wild Urs P.,
Ha TaeKyu,
Raggio Guido A.,
Keller Hans U.,
Brunner Peter O.
Publication year - 1975
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19750580307
Subject(s) - chemistry , hypersurface , ab initio , bond length , basis set , molecular geometry , gaussian orbital , ion , gaussian , ab initio quantum chemistry methods , atomic physics , computational chemistry , molecule , crystallography , density functional theory , physics , crystal structure , mathematical analysis , mathematics , organic chemistry
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.