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 language | English |
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Journal | Acta Chemica Scandinavica |
Volume | 50 |
Issue number | 11 |
Pages (from-to) | 961-966 |
ISSN | 0904-213X |
DOIs | |
Publication status | Published - 1996 |