Third-Order Optical Properties of Molecular Systems in Solution by Means of Response Theory

摘要

The Polarizable Continuum Model (PCM) which allows a faithful representation of electrostatic solvation effects onto molecular solute described at the ab initio or DFT level, has recently been developed to calculate third order optical properties by means of quadratic response theory both for singlet and for triplet excitations. The current implementation allows to calculate solvent effects on, e.g. hyperpolarizabilities, two-photon absorption cross-section and phosphorescence lifetimes. Here the theory development will be presented and a few selected applications will briefly be described.