Separation between fast and slow polarizations in continuum solvation models

Maurizio Cossi, Vincenzo Barone

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

Abstract

Nonequilibrium solvation is important to describe many chemical processes in solution such as, for example, reactions involving light atoms or solvatochromic effects on UV spectra. This paper reports on an effective and general procedure to perform nonequilibrium calculations using continuum solvent models. First, "fast" dielectric constants are defined for the different processes which take place in solution (depending on their characteristic times), second, such constants are used in a new approach to separate fast and slow solvation components, and finally this approach is inserted in the framework of apparent surface charge (ASC) models. This procedure is applied to some test cases, involving very fast solute transitions which require the treatment of nonequilibrium effects.

Lingua originaleInglese
pagine (da-a)10614-10622
Numero di pagine9
RivistaJournal of Physical Chemistry A
Volume104
Numero di pubblicazione46
DOI
Stato di pubblicazionePubblicato - 23 nov 2000
Pubblicato esternamente

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