A theoretical study of hydridocobalt carbonyls. II. Interdependence of geometry and electronic structure
- 15 April 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (8) , 4967-4978
- https://doi.org/10.1063/1.454708
Abstract
The electronic structure of hydridocolbalt tri- and tetra-carbonyls was investigated by means of ab initio methods in two different Gaussian basis sets. Hartree–Fock, configuration-interaction, and MCSCF calculations were performed on a number of conformations and electronic states of both compounds. Pyramidal distortions of the symmetric C3v forms of HCo(CO)3 were investigated, and Jahn–Teller distortions of the triplet states were described at the MCSCF level of theory. The interdependence of correlation effects and molecular geometry was examined in both basis sets. It is concluded that dispersion forces play a large role in metal–ligand bonding and need to be included in the qualitative model.Keywords
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