Relativistic Xα–scattered-wave calculations for the uranyl ion
- 1 February 1978
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 68 (3) , 1001-1005
- https://doi.org/10.1063/1.435790
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.Keywords
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