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TranslationMobile

Recent progress in molecular design of organic second - order nonlinear optical chromophores with both large first - order molecular hyperpolarizability and good transparency
兼具大的二階光學非線性與良好透明性的有機生色團的分子設計進展
For ga5p5 cluster , the most stable structure is a cube - based structure . the calculation of the density of states for ga5p5 shows semiconductor - like property . the ir and raman spectra , the dipole polarizability anisotropy invariant and hyperpolarizability are also calculated
對于ga _ 5p _ 5團簇的最穩(wěn)定結構，用b3lyp 6 - 31 + g ~ *又進行了優(yōu)化，計算了態(tài)密度，發(fā)現(xiàn)其具有半導體的性質，還計算了紅外和raman譜以及極化率，超極化率。
Hyperpolarizability of chiral molecule was derived from the classical model of the coupled two - vibrator . in a given condition , the expression of cubic hyperpolarizability was calculated from an isotropic chiral medium , it is also derived the macroscopic third - order nonlinear susceptibility according to the microscopic cubic hyperpolarizability
本文從手性分子的耦合雙振子經(jīng)典模型出發(fā)，推導出手性分子的超極化率.在特定情況下，給出了三階非線性極化率的表達式.基于該模型討論了手性介質分子各向同性分布的宏觀非線性極化率