Author/Authors :
Ferrighi، نويسنده , , Lara and Frediani، نويسنده , , Luca and Cappelli، نويسنده , , Chiara and Sa?ek، نويسنده , , Pawe? and ?gren، نويسنده , , Hans and Helgaker، نويسنده , , Trygve and Ruud، نويسنده , , Kenneth، نويسنده ,
Abstract :
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.
