In the present article, we provide an analytical proof of the accuracy shown by integral equation formalism IEF continuum solvation method in dealing with the solute electronic charge that quantum mechanically penetrates outside the cavity embedding it. In particular we show that the approximation of the solute–solvent interaction energy obtained by this method is always an upper bound of the exact electrostatic interaction energy and that a lower bound of the exact energy can also be defined. A numerical example for which both approximated bounds and exact energies can be computed is presented.

The escaped charge problem in solvation continuum models

MENNUCCI, BENEDETTA
2001

Abstract

In the present article, we provide an analytical proof of the accuracy shown by integral equation formalism IEF continuum solvation method in dealing with the solute electronic charge that quantum mechanically penetrates outside the cavity embedding it. In particular we show that the approximation of the solute–solvent interaction energy obtained by this method is always an upper bound of the exact electrostatic interaction energy and that a lower bound of the exact energy can also be defined. A numerical example for which both approximated bounds and exact energies can be computed is presented.
E., Cances; Mennucci, Benedetta
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/187552
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact