EVALUATION OF THE DISPERSION CONTRIBUTION TO THE SOLVATION ENERGY - A SIMPLE COMPUTATIONAL MODEL IN THE CONTINUUM APPROXIMATION
EVALUATION OF THE DISPERSION CONTRIBUTION TO THE SOLVATION ENERGY - A SIMPLE COMPUTATIONAL MODEL IN THE CONTINUUM APPROXIMATION
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DOI：
10.1002/jcc.540100504
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发表时间：
1989-07-01
影响因子：
3
通讯作者：
TOMASI, J
中科院分区：
文献类型：
--
作者：
FLORIS, F;TOMASI, J
我们提出了一种简单的计算方法，用于评估溶质-溶剂分散能在稀各向同性溶液中的贡献，补充该方法，分析其相对于几个参数（或溶剂化模型的特征）的灵敏度，这些参数在一般公式中是自由的。该方法是前述文章中描述的静电溶剂化过程的自然补充。
We present a simple computational method for the evaluation of solute‐solvent dispersion energy contributions in dilute isotropic solutions, supplementing the method with an analysis of its sensitivity with respect to several parameters (or features of the solvation model) which are left free in the general formulation. The method is a natural complement of the electrostatic solvation procedure described in preceding articles.