A theoretical study of solvent effects on the 1(n-->pi*) electron transition in acrolein.

The (1)(n-->pi(*)) electron transition of acrolein in liquid water was studied theoretically by using the averaged solvent electrostatic potential/molecular dynamics method. The model combines a multireference perturbational treatment in the description of the solute molecule with molecular dynamics calculations in the description of the solvent. We… CONTINUE READING