溶剂对取代多烯超瑞利散射(HRS)第一超极化率的影响(一)

N. S. Labidi
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引用次数: 2

摘要

本文首次对取代六烯分子的超极化率βHRS进行了研究,以评估桥长度、频率色散以及溶剂极性对取代六烯分子超极化率的影响。这些计算证实了第一超极化率βHRS、退极化比和各向异性因子作为入射光频率和溶剂极性的函数的特殊行为。研究了溶剂和扩大π共轭极限对β hrs的影响。最后,研究了β hrs与β//、βvec、dN…建立了N、Egap和Kirkwood-Onsager因子[(ε-1)/(2ε + 1)]。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Solvent effect on Hyper-Rayleigh scattering (HRS) first hyperpolarizability of substituted polyene: Part (I)
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.
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