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Applications of the model potential method to transition metal compounds
Author(s) -
Miyoshi Eisaku,
Sakai Yoshiko
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090703
Subject(s) - transition metal , singlet state , electronic correlation , chemistry , ab initio , computational chemistry , bond length , hartree–fock method , metal , ab initio quantum chemistry methods , atomic physics , molecule , physics , excited state , organic chemistry , catalysis
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, CuCl, Cu 2 , TiCl 4 , ZrCl 4 , CoF 6 3− , CoF 6 2− , AgH, AuH, CrF 6 , ScO, ZrO, Cr 2 , Mo 2 ). Calculated values of the bond distances, vibrational frequencies, and some transition energies (for Cu 2 and CoF 6 2− ) are compared with those given by all‐electron calculations with basis sets of high quality. Singlet‐triplet splittings in Cu 2 and correlation energies in CrF 6 n− (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.