The electronic structure of FeO42-, RuO4, RuO4-, RuO42- and OsO4 by the HFS-DVM method

A. Rauk*, T. Ziegler, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

The electronic structures of FeO42-, RuO4, RuO4-, RuO42- and OsO4 have been investigated using the Hartree-Fock-Slater Discrete Variational Method. The calculated ordering of the valence orbitals is 2 t2, 1 e, 2 a1, 3 t2 and t1 with the t1 orbital as the highest occupied. The first five charge transfer bands are assigned as:t1→2 e(v1), 3 t2→2 e(v2), t1→4 t2(v3), 3 t2→4 t2(v4) and 2 a1→4 t2(v5). It is suggested that a d-d transition should be observed at 1.5 eV in RuO4- and RuO42-.

Original languageEnglish (US)
Pages (from-to)49-59
Number of pages11
JournalTheoretica Chimica Acta
Volume34
Issue number1
DOIs
StatePublished - Mar 1 1974

Keywords

  • Group VIII oxides and oxyanions
  • Hartree-Fock-Slater discrete variational method (HFS-DVM)
  • Tetraoxo complexes

ASJC Scopus subject areas

  • Chiropractics

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