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EnglishDensity-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 |
| Autori: | |
| Data di pubblicazione: | 2006 |
| Rivista: | |
| 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. |
| Handle: | http://hdl.handle.net/11384/59365 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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