Electronic structure and chemical bonding in actinide oxides: Monoxides and dioxides of Np, Pu, Am, Cm and Bk

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

First-principles molecular cluster calculations of the electronic structure of actinide monoxides and dioxides have been carried out in the local density formalism. AcO610- clusters representative of monoxides and AcO812- clusters for dioxides (Ac = Np, Pu, Am, Cm and Bk) have been studied in spin-restricted and spinpolarized models, using the discrete variational method with numerical atomic basis functions. One-electron energy level diagrams, atomic configurations, charge and spin densities were obtained. It is found that significant covalent mixing of O 2ρ and Ac 5f atomic orbitais occurs for heavy actinide compounds, contrary to the assumption of free-ion models. X-ray photoelectron line shape calculations agree rather well with experimental data on the dioxides. Analogies between systematics of the energy levels of actinide and rare-earth compounds are discussed.

Original languageEnglish (US)
Pages (from-to)17-28
Number of pages12
JournalJournal of Physics and Chemistry of Solids
Volume40
Issue number1
DOIs
StatePublished - Jan 1 1979

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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