APPROXIMATE RADIAL FUNCTIONS FOR FIRST-ROW TRANSITION METAL ATOMS AND IONS
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Date
1961
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Radial wave functions for 1s, 2s, 3s, 4s; 2p, 3p, 4p; 3d and 4d electrons have been constructed using a minimum set of normalized Slater-type functions. Orthogonalization was achieved by the Schmidt process. Orbital exponents for all but 4p and 4d functions were obtained by maximizing overlap with Watson’s recent SCF $results^{1}$ for selected configurations. The 4p and 4d functions were determined for several configurations by direct minimization of the energy, keeping inner orbitals fixed. Special attention was devoted to the 3d functions, which were approximated in “double-zeta” form. Results, of the approximations will be presented, especially as they indicate relationships between atoms and ions along the series. Among the points to be discussed are the significance of the maximum overlap criterion, the implications of the “double-zeta” form for the 3d functions and the possible use of scaling relations.
Description
$^{1}$ R. E. Watson, Phys. Rev. 118, 1036 (1960); 119, 1934 (1960).
Author Institution: Department of Chemistry, Purdue University
Author Institution: Department of Chemistry, Purdue University