A quantum mechanical investigation on the effects of the solvent and the structure on nonlinear optical activity of a class of merocyanine compounds has been conducted. The interplay of the two effects on the first hyperpolarizability, computed at density functional theory and second-order Møller-Plesset level, has been analyzed in combination with ground state properties and geometries and excited state energies and dipoles. A critical analysis of the simplified two-level model has also been presented.
|Autori:||A. COROZZI; MENNUCCI B; R. CAMMI; J. TOMASI|
|Titolo:||Structure versus Solvent Effects on Nonlinear Optical Properties of Push-Pull Systems: A Quantum-Mechanical Study Based on a Polarizable Continuum Model|
|Anno del prodotto:||2009|
|Digital Object Identifier (DOI):||10.1021/jp904906n|
|Appare nelle tipologie:||1.1 Articolo in rivista|