A statistical thermodynamic supermolecule-continuum study of ion hydration: Cell and shell methods |
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Authors: | Gary W Schnuelle S Swaminathan David L Beveridge |
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Institution: | (1) Chemistry Department, Hunter College of the City University of New York, 10021 New York, N.Y., USA |
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Abstract: | A theoretical study of ion hydration using the statistical thermodynamic supermolecule-continuum method is described. The cell and shell methods are used for configurational averaging. Enthalpies, free energies and entropies are calculated for Li+, Na+, K+, F– and Cl– each four coordinated with water. The results are in reasonable accord with experiment. A comparison of the site method, cell method and shell method results is presented. The supermolecule-continuum approach to solvent effects seems to be capable of accommodating essential features for the calculation of solvation energy and solvent effects on structure and properties. |
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Keywords: | Ion hydration Statistical thermodynamic supermolecule-continuum method for ion hydration |
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