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