Ab Initio Calculations of Oxosulfatovanadates

Torben Frøberg, Helge Johansen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Restricted Hartree-Fock and multi-configurational self-consistent-field calculations together with secondorder perturbation theory have been used to study the geometry, the electron density, and the electronicspectrum of (VO2SO4)-. A bidentate sulphate attachment to vanadium was found to be stable with anO-V-O angle of 72.5 degrees . The calculated spectrum shows bands in reasonable agreement with anexperimental spectrum which has been attributed to (VO2SO4)-. The geometry and the electron density fortwo binuclear vanadium complexes proposed as intermediates in the vanadium catalyzed SO2 oxidationhave further been studied.
Original languageEnglish
JournalActa Chemica Scandinavica
Volume50
Issue number11
Pages (from-to)961-966
ISSN0904-213X
DOIs
Publication statusPublished - 1996

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