Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

S. Huzinaga; P. Palting; H. I. Flower

doi:10.1103/PhysRevA.6.2061

Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

S. Huzinaga, P. Palting, and H. I. Flower

Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada

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Phys. Rev. A 6, 2061 – Published 1 December, 1972

DOI: https://doi.org/10.1103/PhysRevA.6.2061

Abstract

Analytic Hartree-Fock-Roothaan calculations have been carried out for the states arising from the $3 d^{n} 4 s^{2}$ configurations for neutral transition-metal atoms and from the $3 d^{n}$ configurations for the doubly ionized ions. The atomic orbitals have been expanded in terms of linear combinations of Slater-type functions, 21 of them for the neutral atoms and 18 for the doubly ionized ions.

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Physical Review A

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Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

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Analytic Self-Consistent-Field Wave Functions for Transition-Metal Atoms

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