NONLOCAL CONTINUUM SOLVATION MODEL WITH EXPONENTIAL SUSCEPTIBILITY KERNELS

An algorithm is developed for performing calculations for the nonlocal electrostatic solvation theory of an ion in a cavity, accounting for electrostatic boundary conditions. The latter implies an induced charg e distribution on the cavity surface as well as an induced volume char ge distribution in the medium. This approach is validated by a variati onal derivation which also provides a general expression for the solva tion energy. The procedure, implemented for spherical ions, is tested by calculating the analytic solution for an exponential nonlocal diele ctric kernel and determining the corresponding solvation energy. Param etrization is presented for a range of solvents, fitted to experimenta l solvation energies. (C) 1998 American Institute of Physics. [S0021-9 606(98)50219-X].