Potential surfaces derived from gradient calculations

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Abstract
It is shown how simple ion-water potentials may be derived from a small number of calculations of energy derivatives without recourse to multiparameter fitting. The method is tested against the SCF data for Li+/H2O, Na+/H2O and K+/H2O due to Kistenmacher, Popkie and Clementi [1, 2], and also against the more extensive Na+/H2O data of Dacre [3, 4]. New four-centre potentials are proposed for Li+/H2O, Na+/H2O and K+/H2O.