Relativistic Xα–scattered‐wave calculations for the uranyl ion
American Institute of Physics Publishing
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.
C.Y. Yang, K.H. Johnson, and J.A. Horsley, “Relativistic Xα–scattered‐wave calculations for the uranyl ion,” Journal of Chemical Physics 68, 1001-1005 (1978).