Abstract
The 1(n→π ∗) electron transition of pyrimidine in liquid water was studied theoretically and the structure of the pyrimidine–water system was determined. The method combines multiconfigurational self-consistent quantum calculations in the description of the solute molecule with molecular dynamics calculations in the description of the solvent. It was shown that the solvent becomes more structured around the solute as the solute polarizes. The model adequately reproduces the experimental induced dipole moment and solvent shift. The contributions of the different components of the interaction energy to the solvent shift are also discussed.
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