An Ab Initio Study of the Effect of Hydration on the Vibrational Spectrum of Hydrogen Vanadate Ion.

The geometries, energies, and vibrational frequencies of various isomers of HVO42−(H2O)n, n = 0–6 are calculated at various levels up to MP2/6−31 + G*. These properties are studied as a function of increasing cluster size. The calculations predict the vibrational frequencies, the full-widths at half-height, and a strong temperature and solvent dependence of the V–O(H) stretching and VOH bending vibration. [ABSTRACT FROM AUTHOR]