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Theoretica chimica acta

, Volume 70, Issue 6, pp 429–441 | Cite as

An SCF XαSW study of the electronic structure and X-ray and photoelectron spectra of Fe(II) and Fe(III) hexacyano complexes in a cluster approach

  • Vladimir A. Naslusov
  • Anatoly V. Kondratenko
  • Konstantin M. Neyman
  • Lev N. Mazalov
Article

Abstract

The electronic structure of the hexacyano complexes [Fe(CN)6]4− and [Fe(CN)6]3− as clusters of the cyanide complex salts has been calculated by the SCF XαSW method. Theoretical photoelectron, X-ray emission and absorption spectra have been constructed. The contribution of the resonance emission to the X-ray emission spectra has been estimated. On the basis of detailed comparison of the theoretical and experimental spectra an assignment of the fine structure of the spectra has been proposed.

Key words

Photoelectron and X-ray spectra [Fe(CN)6]n SCF XαSW Resonance emission Spin-polarization 

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Copyright information

© Springer-Verlag 1986

Authors and Affiliations

  • Vladimir A. Naslusov
    • 1
  • Anatoly V. Kondratenko
    • 2
  • Konstantin M. Neyman
    • 1
  • Lev N. Mazalov
    • 2
  1. 1.Institute of Chemistry and Chemical TechnologySiberian Division of the USSR Academy of SciencesKrasnoyarsk 49USSR
  2. 2.Institute of Inorganic ChemistrySiberian Division of the USSR Academy of SciencesNovosibirsk 90USSR

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