Density functional studies of cation-water complexes

✍ Scribed by Vicens, Marie C.; L�pez, Gustavo E.

• Book ID: 101221769
• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 240 KB
• Volume: 21
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(20000115)21:1<63::aid-jcc7>3.0.co;2-0

✦ Synopsis

By using density functional ab initio techniques the equilibrium structure, binding energy, and electronic distribution were determined for [X(H 2 O) n ] +k . Specifically, when X = H, Li, and Na, k = +1 and when k = +2, X = Be and Mg. In all cases the number of water molecules varies from one through four. A correlation between the distribution of the positive charge and the binding energy of the complex was encountered. A connection between simple arguments used to describe solvation in the bulk and the results obtained here for clusters was established.