DISPERSION AND REPULSION CONTRIBUTIONS TO THE SOLVATION ENERGY - REFINEMENTS TO A SIMPLE COMPUTATIONAL MODEL IN THE CONTINUUM APPROXIMATION
DISPERSION AND REPULSION CONTRIBUTIONS TO THE SOLVATION ENERGY - REFINEMENTS TO A SIMPLE COMPUTATIONAL MODEL IN THE CONTINUUM APPROXIMATION
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DOI：
10.1002/jcc.540120703
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发表时间：
1991-09-01
影响因子：
3
通讯作者：
AHUIR, JLP
中科院分区：
文献类型：
--
作者：
FLORIS, FM;TOMASI, J;AHUIR, JLP
在此提出了一种计算方法，用于评估分散和排斥对溶剂化能的贡献，该方法利用溶剂的连续分布，而不引入额外的假设（例如，溶剂分布中的局部各向同性）。该分析是解决比较的分散能（n = 6，8，10）和排斥项的各种组件的相对重要性，比较几个分子指标（分子表面和体积，电子数），这可能是把在有关的分散排斥能量，并定义简化的计算策略。数值例子是指饱和烃在水中，处理与均匀近似的分布函数，这对于这种类型的解决方案似乎是可以接受的。
A computational method for the evaluation of dispersion and repulsion contributions to the solvation energy is here presented in a formulation which makes use of a continuous distribution of the solvent, without introducing additional assumptions (e.g., local isotropy in the solvent distribution). The analysis is addressed to compare the relative importance of the various components of the dispersion energy (n = 6, 8, 10) and of the repulsion term, to compare several molecular indicators (molecular surface and volume, number of electrons) which may be put in relation to the dispersion-repulsion energy, and to define simplified computational strategies. The numerical examples refer to saturated hydrocarbons in water, treated with the homogeneous approximation of the distribution function which for this type of solution appears to be acceptable.