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 demonstrate the importance of the solvent electron polarization, bulk solvent effects, and the use of relaxed geometries in solution on the calculated solvent shift. It is also shown that the inclusion of the dynamic correlation does not change the solvent shift although it must be used to reproduce the transition energy.
Departamento Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain.
M E
ME
Martín
Aurora
A
Muñoz Losa
I
I
Fdez-Galván
M A
MA
Aguilar