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

1963; American Institute of Physics; Volume: 38; Issue: 4 Linguagem: Inglês

10.1063/1.1733765

1520-9032

James W. Richardson, R. R. Powell, W. C. Nieuwpoort,

Quantum Mechanics and Non-Hermitian Physics

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 3dx4p, 3dx4p2, 3dx4d and 3dx4d2 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.