Solvation of Na + in Argon Clusters
β Scribed by Ben El Hadj Rhouma, M.; Calvo, F.; Spiegelman, F.
- Book ID
- 125996166
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 292 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
We have studied the structure and energetics of halide anion-water clusters X-(H,O),, X&I, Br, I, and n= l-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with
Molecular dynamics simulations were performed to investigate the main features describing the solvation of an ion pair by a small number of water molecules as a function of the distance between the ions. We have calculated the potential of mean force between the ions and found that it is strongly re