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Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. I. Inner-Shell, 3 d and 4 s Atomic Orbitals

1962; American Institute of Physics; Volume: 36; Issue: 4 Linguagem: Inglês

10.1063/1.1732631

1520-9032

James W. Richardson, W. C. Nieuwpoort, R. R. Powell, Walter F. Edgell,

X-ray Diffraction in Crystallography

Orthogonal radial wave functions of first-row transition-metal atoms and ions for 1s, 2s, 3s, 4s, 2p, 3p, and 3d electrons have been constructed using a minimum set of normalized Slater-type functions. Special attention is given to the 3d orbitals, for which it is necessary to use the ``double-zeta'' form; i.e. two Slater-type functions of different effective nuclear charges. Free parameters are determined by maximizing overlap with recently available self-consistent field functions. The simplified functions obtained are judged to be adequate for use in calculations of chemical bonding. Implications are drawn regarding the overlap criterion and systematization of the parameters found.