A general calculation of molecular solvation energies

Abstract

A method for the calculation of molecular solvation energies that takes into account both the molecular geometry and the partial atomic charges is presented. A van der Waals sphere is placed at each atomic centre and the molecular surface is taken to be the exterior boundary of the interacting spheres. The energy is expressed as an integral over this surface involving the electrostatic field generated by the atomic charges in vacuo and the electrostatic potential in the presence of the solvent treated as a dielectric medium. Illustrative examples of calculations for some simple ions are presented. Good agreement with known (experimental) values of the solvation energies is found.