FROZEN DENSITY-FUNCTIONAL APPROACH FOR AB-INITIO CALCULATIONS OF SOLVATED MOLECULES

A new density functional method for treatment of chemical processes in solution is presented. The method is based on freezing the electron density of the solvent molecules, while solving the eigenvalue problem for the solute Hamiltonian, which includes the effective potential of the solvent molecules. The method is developed and examined in the simple case of one solvent and one solute molecule. The results are encouraging and the deviation between the unfrozen and frozen treatments can be attributed to the kinetic energy functional used. The method can be implemented in ab initio calculations of solvation free energies, following a recent pseudopotential approach [Vaidehi el al., 1992].