ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The equilibrium Co—F bond distance and the a1g vibrational frequency of CoF6n- complexes (n = 4, 3, and 2) in crystals were investigated from a theoretical point of view. Ab initio SCF MO calculations were performed for the isolated CoF6n- complexes in order to obtain the potential energy curves against the Co—F distance. These potential energy curves were improved by considering the effect of the surrounding ions. It is shown that the effects of the next-nearest neighbors (eight K+ ions) and the next-next-nearest neighbors (six Co2+ ions) are very important in determining these properties for “ionic” KCoF3 crystal. On the other hand, for Cs2CoF6 crystal, in which the Co—F bond has considerable degree of covalency, the shape of the potential energy curve is almost completely determined by the nonelectrostatic component of the intramolecular interaction of the isolated CoF62- unit.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560240108
