The solvation structure and thermodynamics of aqueous vanadium cations

- Ab initio calculations of the hydration structures of V2+, V3+, VO2+, and VO2+ ions.
- Bond lengths, partial atomic charges and binding energies are presented.
- Use of quasi-chemical theory to predict free hydration energies of the four ions.
- Octahedral hexa-aqua structures for V2+ and V3+and octahedral penta-aqua for VO2+.
- The bipyramidal tri-hydrated structure is the ground state for VO2+.