Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications
Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications
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DOI：
10.1021/jp971959k
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发表时间：
1997-12-04
影响因子：
3.3
通讯作者：
Tomasi, J
中科院分区：
文献类型：
--
作者：
Mennucci, B;Cances, E;Tomasi, J
我们给出了我们最近形成的处理溶剂效应的积分方程式(IEF)的完整实现，该方法使用了一种非常不同性质的介质的单一通用方法：标准各向同性液体、本质各向异性介质如液晶和离子溶液。我们报告了它的形式和技术细节的分析以及一些数值应用，以说明所实现的对所有分子溶质的泛化，并展示在处理这种不同的环境系统中同样可靠的性能。特别是，对于各向同性液体，我们报道了各种分子溶质在水中的溶剂化自由能和静态(超)极化率的数据，对于各向异性介质，我们报道了S(N)2反应的研究，最后，对于离子溶液，研究了离子对的相同结构方面。
We present the full implementation of the integral equation formalism (IEF) we have recently formulated to treat solvent effects, The method exploits a single common approach for dielectrics of very different nature: standard isotropic liquids, intrinsically anisotropic media like liquid crystals, and ionic solutions. We report here an analysis of its both formal and technical details as well as some numerical applications addressed to state the achieved generalization to all I;inds of molecular solutes and to show the equally reliable performances in treating such different environmental systems. In particular, we report, for isotropic liquids, data of solvation free energies and static (hyper)polarizabilities of various molecular solutes in water, for anisotropic dielectrics; a study of an S(N)2 reaction, and finally, for ionic solution, a study of same structural aspects of ion pairing.