Local Field Effects on Nonlinear Optical Properties: Insights From Combined Quantum Mechanical and Molecular Mechanics Models

摘要

The calculation and understanding of linear and nonlinear optical (NLO) properties of materials is an active research area due to potential applications in future technologies. The calculation of NLO properties of molecules in the gas phase is a highly nontrivial problem and even more so for molecules in the condensed phase. Comparing computed results with experimental results obtained in the condensed phase requires that solvent and local field effects are included directly in the calculations. We will in this work review some recent applications of the discrete solvent reaction field (DRF) model for calculating nonlinear optical (NLO) properties of molecules in the condensed phase with emphasize on the effects of including local fields in the calculations.