The escaped charge problem in solvation continuum models

Eric Cancès; Benedetta Mennucci

doi:10.1063/1.1401157

The escaped charge problem in solvation continuum models

Eric Cancès
, Benedetta Mennucci

Dipartimento di Chimica e Chimica Industriale
University of Pisa

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

48 Citations (Scopus)

Résumé

An argument to justify the use of the integration equation formalism (IEF) method to deal with the escaped charge is given. In particular, it is shown that the approximation of the reaction-field energy E_rρ_e1,ρ_e1 obtained by the IEF method is always an upper bound of the exact reaction-field energy. Additionally, a lower bound of the exact energy can also be computed with a low-additional computational effort.

langue originale	Anglais
Pages (de - à)	6130-6135
Nombre de pages	6
journal	Journal of Chemical Physics
Volume	115
Numéro de publication	13
Les DOIs	https://doi.org/10.1063/1.1401157
état	Publié - 1 oct. 2001

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The escaped charge problem in solvation continuum models

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