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 electronic structure of a solute molecule in the liquid phase. The Hartree-Fock and the extended reference interaction site model integral equations are solved in a self-consistent manner to simultaneously optimize 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 solute molecule due to the solvent. The blue-shift induced by the solvent, which is observed in the absorption spectrum corresponding to the vertical 1A1 --> 1A2 transition, is reproduced.