Abstract
The electronic structure of the vanadyl ion has been calculated in fields of monopoles and dipoles using RHF, CI and MC SCF methods. The MC SCF calculations use the complete active space formalism. The results show a strong participation of the vanadium 3d orbitals in both σ and π bonding. The 3d population is found to be between 2.3 and 2.9 - much higher than the formal d 1 characterization. The system becomes more ionic in the MC SCF description, and there is a significant mixing of configurations, in which excitations involving e to e * transitions are the most important. The electronic structures of some of the excited states have been calculated.
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