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Applications of the model potential method to transition metal compounds

โœ Scribed by Eisaku Miyoshi; Yoshiko Sakai

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
763 KB
Volume
9
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

โœฆ Synopsis

Model potential parameters and basis sets, presented previously for the transition metal atoms Sc through Hg, are tested in calculations of the transition metal compounds (CuF, CuC1, Cu2, TiCl,, ZrCL, CoFs3-, CoFs2-, AgH, AuH, CrF6, ScO, ZrO, Cr2, Mo2h Calculated values of the bond distances, vibrational frequencies, and some transition energies (for Cu2 and CoFs2-) are compared with those given by all-electron calculations with basis sets of high quality. Singlet-triplet splittings in Cu2 and correlation energies in CrF6"-(n = 0, 1, and 2) are also examined. The satisfactory results obtained by these calculations strongly support the contention that the model potential method is a reliable and economical alternative to the ab initio Hartree-Fock-Roothaan method.

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