Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. II. 4p and 4d Atomic Orbitals

Abstract

Orthogonalized 4p and 4d radial wavefunctions for first‐row transition‐metal atoms and ions have been computed using a minimum set of Slater‐type functions with integral quantum numbers. Configurations of the type 3d^x4p, 3d^x4p², 3d^x4d and 3d^x4d² were studied. Free parameters were varied to minimize the energy of these electrons in the (fixed) Coulomb and exchange potential field of the inner shells, considered in a previous paper. Various criteria suggest that these functions are reasonably good. The results were generalized to provide estimates of parameters for related configurations.