A response theory was used to study cubic nonlinear optical response of heterogeneously solvated molecules. The electronic structure of the molecular systems at uncorrelated and correlated electronic structure levels was analyzed. The bulk of the metal and the solvent were represented as dielectric media in equilibrium with molecular charge distribution. Results showed that the second-order hyperpolarizability tensor elements depended strongly on the solvent configuration.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry