ISSN:
1432-2234
Schlagwort(e):
Tetraoxo complexes
;
Group VIII oxides and oxyanions
;
Hartree-Fock-Slater discrete variational method (HFS-DVM)
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract The electronic structures of FeO 4 2− , RuO4, RuO 4 − , RuO 4 2− and OsO4 have been investigated using the Hartree-Fock-Slater Discrete Variational Method. The calculated ordering of the valence orbitals is 2t 2, 1e, 2a 1, 3t 2 andt 1 with thet 1 orbital as the highest occupied. The first five charge transfer bands are assigned as:t 1→2e(v 1), 3t 2→2e(v 2),t 1→4t 2(v 3), 3t 2→4t 2(v 4) and 2a 1→4t 2(v 5). It is suggested that ad-d transition should be observed at 1.5 eV in RuO 4 − and RuO 4 2− .
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00553231
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