%0 Journal Article
%T About the Hydration of Mg++: A Quantum DFT Study
%A Martine Adrian-Scotto
%A Diana Vasileva
%A Georges Mallet
%A Dan Vasilescu
%J Internet Electronic Journal of Molecular Design
%D 2004
%I 
%X The hydration of magnesium dication is studied using the DFT method BPW91/6-31G(d,p), which gives remarkable results for the reproduction of the infra-red spectrum of liquid water. The enthalpies and the Gibbs free energies of Mg++ hydration are computed using the standard and the cluster procedures, up to eight added molecules of water. The entropic contribution to the hydration phenomenon is discussed using frequency analyses.
%K hydration
%K magnesium cation
%K hydration shell
%K thermodynamics
%U http://www.biochempress.com/av03_0400.html