A Langevin continuum model for electrostatic polarization of solvent: Calculations of solvation energies of ions and molecules

A Langevin continuum model is proposed for performing quantum-chemical calc ulations of the interaction energies of solute species with polar solvent. The electrostatic contribution is estimated in the framework of the dipole approximation using a Langevin-type function for description of solvent pol arization. The parameters of the model for water are presented. Hydration e nthalpies of organic ions and neutral polar and nonpolar molecules, whose w ave functions were calculated in the 6-31G* basis set, are well reproduced using the approach proposed.