| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381717 | Chemical Physics Letters | 2013 | 6 Pages |
Abstract
- 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+.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Fatemeh Sepehr, Stephen J. Paddison,