Electronic structure of FeCl4 anions in thé Hartree-Fock-Slater model

D. E. Ellis*, F. W. Averill

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

Optical spectra, charge densities, and Mössbauer isomer shift (IS) and quadrupole splitting (QS) parameters are obtained for FeCl4 anions, in the Hartree-Fock-Slater model. These data are compared with experiment, and possibilities of the simple self-consistent-field multiple-scattering approach used are assessed. The relative importance of metal p-d mixing and covalency effects in reducing the effective < r 3 > values is shown. Conventional overlap distortion estimates of IS and QS parameters are found to be unreliable.

Original languageEnglish (US)
Pages (from-to)2865-2877
Number of pages13
JournalThe Journal of Chemical Physics
Volume60
Issue number7
DOIs
StatePublished - Jan 1 1974

ASJC Scopus subject areas

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

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