Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55-92

Abstract

Basis-set expansions of approximate Hartree-Fock orbitals are given for atoms and ions for Z = 55-92. Expansions in Slater-type functions of double-zeta- and triple-zeta-valence dimensions are computed from the formalism of Roothaan and Bagus. Radial expectation values 〈rn〉, n from -3 to 2, for each orbital are given. Comparisons of expansion wave functions with numerical Hartree-Fock and numerical Dirac-Fock results for mercury are presented. © 1981.