A MEAN-FIELD APPROACH THAT COMBINES QUANTUM-MECHANICS AND MOLECULAR-DYNAMICS SIMULATION - THE WATER MOLECULE IN LIQUID WATER

A mean field theory for the study of solvent effects that considers po larizable solvent molecules is proposed. The model, which combines qua ntum chemistry and simulation calculations, splits the system into thr ee parts: (a) the solute, treated quantum-mechanically; (b) polarizabl e solvent molecules, whose positions are obtained from molecular dynam ics data; (c) a dielectric continuum. An averaged solvent electrostati c potential, obtained by averaging over the solvent configurations, is included in the solute Hamiltonian and electric and energy properties are obtained. The method provides results for the dipole moment and s olute-solvent interaction which agree with the experimental values and with the results obtained by other workers. (C) 1998 Elsevier Science B.V.