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Pye, Cory C.; Berryman, Victoria E. J.; Goodall, Barbara L.
Journal of solution chemistry, 05/2024, Letnik: 53, Številka: 5Journal Article
The geometries, energies, and vibrational frequencies of various isomers of HVO 4 2− (H 2 O) 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.
