Relativistic <i>X</i>α–scattered-wave calculations for the uranyl ion

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  • C. Y. Yang
    Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
  • K. H. Johnson
    Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
  • J. A. Horsley
    Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

Abstract

<jats:p>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.</jats:p>

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