A theoretical model of solvation in continuum anisotropic dielectrics

Benedetta Mennucci, Maurizio Cossi, Jacopo Tomasi

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

Abstract

A new formulation of the polarizable continuum method (PCM) is presented to describe the electrostatic interaction between molecular solutes and anisotropic media (e.g., liquid crystals, crystalline matrices). The main features of the PCM (ab initio treatment of solute, cavity of arbitrary shape, dielectric reaction described with apparent charges) are maintained, though in this case polarization charges are present both on the cavity surface and in the bulk of the dielectric. A simplified method, saving about half of the computational time, is also presented.

Lingua originaleInglese
pagine (da-a)6837-6845
Numero di pagine9
RivistaJournal of Chemical Physics
Volume102
Numero di pubblicazione17
DOI
Stato di pubblicazionePubblicato - 1995
Pubblicato esternamente

Fingerprint

Entra nei temi di ricerca di 'A theoretical model of solvation in continuum anisotropic dielectrics'. Insieme formano una fingerprint unica.

Cita questo