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An ab initio study of the electronic structure and isotropic hyperfine coupling constants of HCO, FCO, and HBF using different gaussian basis sets
Author(s) -
Thomson Colin,
Brotchie Douglas A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080832
Subject(s) - isotropy , gaussian , ab initio , chemistry , coupling constant , mulliken population analysis , basis (linear algebra) , hyperfine structure , hyperfine coupling , linear combination of atomic orbitals , ab initio quantum chemistry methods , coupling (piping) , molecular physics , computational chemistry , atomic physics , molecule , physics , materials science , quantum mechanics , density functional theory , basis set , geometry , mathematics , organic chemistry , metallurgy
Abstract The equilibrium geometries of HCO, FCO, and HBF have been calculated by the LCAO‐MO‐SCF method for several Gaussian basis sets. The bonding in the molecules was discussed using the Mulliken population analysis, and isotropic hyperfine coupling constants calculated. Results for the latter are in fair agreement with experiment, and the geometry and coupling constants in the unknown HBF are predicted.