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

A. Rauk; T. Ziegler; Donald E Ellis

doi:10.1007/BF00553231

The electronic structure of FeO₄^2-, RuO₄, RuO₄^-, RuO₄^2- and OsO₄ by the HFS-DVM method

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

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

The electronic structures of FeO₄^2-, RuO₄, RuO₄^-, RuO₄^2- 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 RuO₄^2-.

Original language	English (US)
Pages (from-to)	49-59
Number of pages	11
Journal	Theoretica Chimica Acta
Volume	34
Issue number	1
DOIs	https://doi.org/10.1007/BF00553231
State	Published - Mar 1 1974

Keywords

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

ASJC Scopus subject areas

Chiropractics

Access to Document

10.1007/BF00553231

Cite this

@article{d210ff19b445494bb71e8d4e9adf9277,

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

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-.",

keywords = "Group VIII oxides and oxyanions, Hartree-Fock-Slater discrete variational method (HFS-DVM), Tetraoxo complexes",

author = "A. Rauk and T. Ziegler and Ellis, {Donald E}",

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T1 - The electronic structure of FeO42-, RuO4, RuO4-, RuO42- and OsO4 by the HFS-DVM method

AU - Rauk, A.

AU - Ziegler, T.

AU - Ellis, Donald E

PY - 1974/3/1

Y1 - 1974/3/1

N2 - 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-.

AB - 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-.

KW - Group VIII oxides and oxyanions

KW - Hartree-Fock-Slater discrete variational method (HFS-DVM)

KW - Tetraoxo complexes

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