Relativistic Xα–scattered-wave calculations for the uranyl ion

Abstract

Relativistic Xα–scattered‐wave molecular orbital calculations have been carried out on the uranyl ion UO²₂⁺. The calculated orbital eigenvalues are in good agreement with the results of a recent x‐ray photoelectron spectroscopy study of uranyl compounds. An interpretation of the optical spectrum of the uranyl ion in terms of a Hund’s case (c) (ω, ω) coupling scheme is given.