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 calculations 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 polarization. The parameters of the model for water are presented. Hydration enthalpies of organic ions and neutral polar and nonpolar molecules, whose wave functions were calculated in the 6-31G* basis set, are well reproduced using the approach proposed.