A theoretical study of the solvent shift to the n -> pi* transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation
An effective solvent model with an explicit solvent representation is described. The modelled perturbation of the solute due to the discrete solvent molecules includes polarization and a non-electrostatic interaction. The latter depends on the overlap between the solute wave function and the solvent orbitals and approximately accounts for the restraint the Pauli principle puts on the space which t