Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

作者：Franca Maria Floris, J. Tomasi · 发表于：Journal of Computational Chemistry · 年份：1989 · DOI：10.1002/jcc.540100504 · 被引用次数：353 · 研究领域：Photochemistry and Electron Transfer Studies、Spectroscopy and Quantum Chemical Studies、Material Dynamics and Properties

Abstract 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.