Nonlocal dielectric functions of molecular liquids from computer simulations

dc.creatorSkaf, MS
dc.date2000
dc.date46174
dc.date2014-12-02T16:28:46Z
dc.date2015-11-26T16:37:34Z
dc.date2014-12-02T16:28:46Z
dc.date2015-11-26T16:37:34Z
dc.date.accessioned2018-03-28T23:20:43Z
dc.date.available2018-03-28T23:20:43Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 505, n. 45, n. 53, 2000.
dc.identifier0166-1280
dc.identifierWOS:000087949600005
dc.identifier10.1016/S0166-1280(99)00333-4
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/62038
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/62038
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/62038
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1272056
dc.descriptionThe longitudinal dielectric function, chi(k) = 1 - 1/epsilon(L)(k), Of both polar and nonpolar liquid environments is a key ingredient to modern theories of solvent effects upon charge transfer reactions in solution and solvation dynamics processes in general. In this work, we present a molecular dynamics simulation study of the dielectric function of several molecular liquids ranging from associating (H2O, CH3OH) and nonassociating ((CH3)(2)SO, CH3CN) polar liquids to nondipolar ones (C6H6, CCl4 and CO2) aiming to better understand the relationships between the structure of the chi(k) functions to the charge-charge spatial correlations in each liquid. We show that the characteristic main peak of chi(k), located at some wave vector k*, whose value depends on the liquid, arises from spatial charge density fluctuations of wavelength 2 pi/k* for all liquids considered, with the exception of CO2. Further details about the shape of the chi(k) functions for the simulated liquids are discussed in terms of intra and intermolecular charge-charge correlations. (C) 2000 Elsevier Science B.V. All rights reserved.
dc.description505
dc.description45
dc.description53
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectnonlocal dielectric function
dc.subjectspatial correlation
dc.subjectmolecular liquids
dc.subjectH-bonding
dc.subjectSolvation Dynamics
dc.subjectDimethyl-sulfoxide
dc.subjectModel
dc.subjectWater
dc.subjectPotentials
dc.subjectSolvent
dc.titleNonlocal dielectric functions of molecular liquids from computer simulations
dc.typeArtículos de revistas


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