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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An Attempt To Bridge the Gap between Computation and Experiment for Nonlinear Optical Properties: Macroscopic Susceptibilities in Solution
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An Attempt To Bridge the Gap between Computation and Experiment for Nonlinear Optical Properties: Macroscopic Susceptibilities in Solution

机译：尝试弥合非线性光学性质的计算与实验之间的鸿沟：溶液中的宏观磁化率

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摘要

We present a new methodology, working within the framework of the Polarizable Continuum Model, that derives quantities directly comparable with data from nonlinear optical (NLO) experiments on liquid solutions through computed molecular properties. The procedure does not require any knowledge of preliminary experimental data (as do some semiempirical methods) but permits one to obtain the final molar property (specifically, the macroscopic susceptibilities) in terms of effective molecular dipoles and (hyper)polarizabilities. The latter are obtained through an ab initio description of the molecule of interest when it is mutually interacting with the surrounding medium, which is represented by a continuum dielectric. Numerical applications, and the related comparisons with experiments, are presented for refractive and permittivity first-order processes and for third-order EFISH (electric-field-induced second harmonic generation) experiments for 4-nitroaniline (pNA) and 3, 5-dinitroaniline (3, 5-DNA) in liquid dioxane at room temperature.
机译：我们提出了一种在极化连续体模型框架内工作的新方法，该方法可通过计算出的分子性质，得出与液体溶液中的非线性光学（NLO）实验数据直接可比的数量。该方法不需要任何初步的实验数据知识（就像一些半经验方法一样），但是可以使人们获得有关有效分子偶极子和（超）极化率的最终摩尔特性（具体来说，是宏观磁化率）。当感兴趣的分子与周围的介质相互作用时，后者可以通过从头开始描述获得，后者以连续介质表示。介绍了数值应用以及与实验的相关比较，用于4-硝基苯胺（pNA）和3，5-二硝基苯胺的折射和介电常数一阶过程以及三阶EFISH（电场诱导的二次谐波产生）实验（3，5-DNA）在室温下于液体二恶烷中。

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