Abstract
Abstract An approach based on the sequential use of Monte Carlo simulation and Quantum Mechanics is suggested for the treatment of solvent effects with special attention to solvatochromic shifts. The basic idea is to treat the solute, the solvent and its interaction by quantum mechanics. This is a totally discrete model that avoids the use of a dielectric continuum. Statistical analysis is used to obtain uncorrelated structures. The radial distribution function is used to determine the solvation shells. Quantum mechanical calculations are then performed in supermolecular structures and the spectral shifts are obtained using ensemble average. Attention is also given to the case of specific hydrogen bond between the solute and solvent.
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