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Are the solvent effects critical in the modeling of polyoxoanions?

DFT calculations were driven for a set of differently charged polyoxoanions in the gas phase and in solution. We have calculated and analyzed their geometries and orbital energies to trace simple rules of behavior regarding the modeling of anions in isolated form. We discuss the quality of the results depending on the molecular charge, q, and the size of the cluster in terms of the number of metal centers, m. When the q/m ratio reaches a value of ∼0.8, DFT calculations for the isolated anion fail to describe the gap between the band of occupied oxo orbitals and the set of unoccupied orbitals delocalized among the metal atoms. In these cases the incorporation of the stabilizing external fields generated by the solvent through continuum models improves the geometries and orbital energies. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1542–1549, 2004