About the Hydration of Mg++: A Quantum DFT Study

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.