Some Hartree–Fock Results for (3d + 4s)q+1 Configurations

Abstract

Self-consistent field calculations have been performed in three different ways for the average energy of the configurations 3dq−14s2, 3dq4s, and 3dq+1, q = 2,3,..., 9 of the neutral atoms scandium to nickel. The calculations differ in the way the radial functions depend on the configuration. Parameters which enter into the interaction matrix for states of these configurations are reported. It is shown that the lack of orthogonality of an orbital from one configuration with that of another may alter the interaction matrix element significantly, and that the parameters for radial functions independent of the configuration are significantly different from those that depend on the configuration.