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
Pages (from-to)961-966
Publication statusPublished - 1996

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