Applications of the model potential method to transition metal compounds

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.