Abstract
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 1A 1→ 1A 2 transition, is reproduced.
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