Effects of secondary ligands on the electronic structure of uranyls

P. F. Walch*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

93 Scopus citations

Abstract

The effects of secondary ligands on the electronic structure of uranyl, UO2++, are investigated in a perturbing point ion model, making use of the relativistic Dirac-Slater molecular orbital (MO) approach. Variation of "crystal-field splittings" with primary U-O bond length is explored, relaxation of the uranyl MO's is taken into account by self-consistent iterations. The theoretical splittings are found to agree rather well with the x-ray photoemission spectroscopy (XPS) data of Veal et al. Comparison is made with optical data and reasons are given for the poor agreement.

Original languageEnglish (US)
Pages (from-to)2387-2392
Number of pages6
JournalThe Journal of Chemical Physics
Volume65
Issue number6
DOIs
StatePublished - Jan 1 1976

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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