Molecular states of atoms. II

Abstract

Orbital energy parameters, previously obtained from atomic valence state energies, are used in calculating approximate wave functions for their orbitals. The radial factors of these wave functions are expressed as linear combinations of three Gaussian type orbitals with selected exponents, the coefficients being determined by normalisation and reproduction of the kinetic energy and interelectron repulsion parameters. Wave functions of universal form are obtained for the non-transition elements up to xenon. Each calculated s orbital wave function (except 1s) has a radial node, as is appropriate if there is a p orbital in the same shell with none.