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

✍ Scribed by F. Floris; J. Tomasi

Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
882 KB
Volume
10
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

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