Electronic Ground State and Wavefunctions for Vanadium Monoxide

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Abstract
Wavefunctions for VO have been calculated by the method of Roothaan to establish the electronic ground‐state symmetry. The methods and basis functions used here are similar to those employed in previous studies of ScO and TiO. The present ab initio calculations show that the ground state of VO is 4Σ−, or possibly 2Σ− if configuration interaction is very important. These term types are associated with the configuration σδ2 and are not in conflict with present experimental evidence. The band systems of the molecule have not been adequately classified, but they are suggested to involve quartet and doublet terms. These theoretical ground‐state assignments are contrary, however, to the expected 2Δr(σ2δ) term based on analogy with experimental results for NbO and TaO. It is not surprising, however, that a reversal in ground‐state configurations occurs in this family, because a similar reversal is known for the monoxides of the titanium family and for the ground‐state atoms of the vanadium family.

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