Abstract
The electronic structures of FeO 2−4 , RuO4, RuO −4 , RuO 2−4 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 2−4 .
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Rauk, A., Ziegler, T. & Ellis, D.E. The electronic structure of FeO 2−4 , RuO4, RuO −4 , RuO 2−4 and OsO4 by the HFS-DVM method. Theoret. Chim. Acta 34, 49–59 (1974). https://doi.org/10.1007/BF00553231
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DOI: https://doi.org/10.1007/BF00553231