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Semi-empirical molecular orbital calculations on ruthenium(III) and rhodium(III) octahedral complexes

✍ Scribed by P.K. Mehrotra; P.T. Manoharan

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 491 KB
Volume: 39
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85229-3

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✦ Synopsis

Semi-empikl

Wolfsberg-Helmholz molecular orbital (WHMO) calculations were performed on some octahedral com-pIcxes of second-row transition ions employing the approximations of ii) Basch and Gray and (ii) Cotton and Harris, for calctiting the valence orbital ionization potentials (VOIP's) of the metal. A critiwl analysis indicates that the latter approximation gives better results in general. A charge dependence of the overlap was found to be necessary when the self-consisten: charges were not very close to inte@ numbers. An attemp; has also been made to interpret the optical spectra of these complexes. The rhodium complexes exhibit crystal-field bands while there is considerable overlapping of crystal-field and charge-transfer bands in the r&henium complexes.

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