Electronic structure calculations of the Ce3+ ion in terms of a molecular cluster model in a quasirelativistic approximation are reported. The influence of the self-interaction correction and variations of muffintin parameters on the calculation results is discussed. A method is proposed for estimating the 4f→5d transition energy in the cerium ion using the SCF-SW formalism.
Original languageEnglish
Pages (from-to)362-367
Number of pages6
JournalJournal of Structural Chemistry
Volume41
Issue number3
DOIs
Publication statusPublished - 1 May 2000

    ASJC Scopus subject areas

  • Materials Chemistry
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

    WoS ResearchAreas Categories

  • Chemistry, Inorganic & Nuclear
  • Chemistry, Physical

ID: 42973305