A HYBRID APPROACH FOR THE SOLVENT EFFECT ON THE ELECTRONIC-STRUCTURE OF A SOLUTE BASED ON THE RISM AND HARTREE-FOCK EQUATIONS

A new approach is proposed to evaluate the solvent effect upon the ele ctronic structure of a solute molecule in the liquid phase. The Hartre e-Fock and the extended reference interaction site model integral equa tions are solved in a self-consistent manner to simultaneously optimiz e the electronic structure of the solute, and the solvent distribution around it. The method is applied to a formaldehyde molecule in water. The result shows a clear indication of enhanced polarization of the s olute molecule due to the solvent. The blue-shift induced by the solve nt, which is observed in the absorption spectrum corresponding to the vertical 1A1 --> 1A2 transition, is reproduced.