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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. July 2004, Volume 3, Number 7, 400-411 |
About the Hydration of Mg++: A Quantum DFT Study
Martine Adrian-Scotto, Diana Vasileva, Georges Mallet, and Dan Vasilescu
Internet Electron. J. Mol. Des. 2004, 3, 400-411
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Abstract:
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.
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