Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution

• Density-functional theory and the polarizable continuum model have been used to calculate the electric-field-induced second harmonic generation of a series of push-pull phenylpolyenes in chloroform solution. The calculations have been performed using both the Becke 3-parameter Lee-Yang-Parr functional and the recently developed Coulomb-attenuated method functional. Solvation has been investigated by examining the effects of the reaction field, non-equilibrium solvation, geometry relaxation, and cavity field. The inclusion of solvent effects leads to significantly better agreement with experimental observations.

Nyckelord

polarizable continuum model

nonequilibrium solvation

vibrational absorption

circular-dichroism

pure liquids

molecules

exchange

solvent

spectra

nonlinearities

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