publication . Article . Other literature type . 1989

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

Floris, F.; Tomasi, J.;
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  • Published: 01 Jul 1989 Journal: Journal of Computational Chemistry, volume 10, pages 616-627 (issn: 0192-8651, eissn: 1096-987X, Copyright policy)
  • Publisher: Wiley
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.
Subjects
arXiv: Physics::Chemical Physics
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