Electronic structure of tetrafluoro- and tetraoxo-actinide complexes

Donald E Ellis*, A. Rosén, V. A. Gubanov

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

Fully relativistic self-consistent calculations are reported for AcF 4 and (UO4)Q complexes, where Ac = Th, U, Np, Pu, using Dirac-Slater local density theory. Energy levels are compared with available photoelectron spectra; the character of low-lying optical transitions is discussed. Using numerical free ion orbitals as a variational basis, we discuss bonding mechanisms and the degree of Ac 5f-ligand 2p covalency. Additional 5f character is found to be distributed across the ligand valence band, in contrast to crystal field models.

Original languageEnglish (US)
Pages (from-to)4051-4060
Number of pages10
JournalThe Journal of Chemical Physics
Volume77
Issue number8
DOIs
StatePublished - Jan 1 1982

ASJC Scopus subject areas

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

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