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.
|Titolo:||Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution|
|Data di pubblicazione:||2006|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1016/j.cplett.2006.04.112|
|Appare nelle tipologie:||1.1 Articolo in rivista|