Relativistic and electron correlation effects on the d-d spectrum of transition metal fluorides

L. Visscher, W.C. Nieuwpoort

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The electronic spectra of the transition metal complexes CoF2-, RhF 2- and IrF~- that occur in the solids CszMeF6 are calculated. Hartree-Fock and Dirac-Fock calculations followed by non-relativistic and relativistic CI calcu- lations respectively are used to study the influence of relativity and electron correlation. The calculated transitions are found to agree fairly well with experi- ment, the largest discrepancies arising from the neglect of differential dynamical electron correlation effects.
Original languageEnglish
Pages (from-to)447-472
Number of pages26
JournalTHEORETICA CHIMICA ACTA
Volume88
Issue number6
Publication statusPublished - Aug 1994
Externally publishedYes

Keywords

  • HARTREE-FOCK
  • DIRAC METHOD
  • RELATIVISTIC CONFIGURATION INTERACTION
  • TRANSITION METAL FLUORIDES

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