Solvent Effect on Hyper-Rayleigh Scattering (HRS) First Hyperpolarizability of Substituted Polyene: Ab Initio Study


N.S. Labidi
Faculté des Sciences et de la Technologie, Département des Sciences de la Matière, Université de Tamanrasset.11000 Tamanrasset, Algérie


The first hyperpolarizabilities βHRS of substituted hexatriene molecules have been carried out to assess the effects of the bridge length, of the frequency dispersion as well as the solvent polarity. These calculations confirm the particular behaviour of the first hyperpolarizability βHRS, depolarization ratio and the anisotropy factor as a function of the incident light frequency and solvent polarity. The impact of the solvent and expanding the π-conjugated limit to improve the βHRS. Finally, the interplay between βHRS and β//, βvec, dN...N, Egap and the Kirkwood–Onsager factor [(ε–1)/(2ε + 1)] was established.

March 8, 2022