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Density functional studies of cation–water complexes
Author(s) -
Vicens Marie C.,
López Gustavo E.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(20000115)21:1<63::aid-jcc7>3.0.co;2-0
Subject(s) - solvation , density functional theory , chemistry , charge density , computational chemistry , ab initio , molecule , binding energy , total energy , connection (principal bundle) , simple (philosophy) , chemical physics , thermodynamics , atomic physics , physics , mathematics , quantum mechanics , organic chemistry , psychology , philosophy , geometry , epistemology , displacement (psychology) , psychotherapist
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. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 63–68, 2000