Molecular dynamics simulations of local field factors
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 1Article in journal (Refereed) Published
In the present work, the authors evaluate a scheme based on molecular dynamics to derive local field factors. These are given without any assumption of a cavity by fitting the Langevin functions to the order parameters obtained from the molecular dynamics simulations. The local field factors so obtained, with the detailed chromophore-solvent interactions and solvent structures taken into account, are much smaller than those calculated from the conventional Onsager and Lorentz models. A numerical demonstration is given for two typical organic chromophore molecules, p-nitroaniline and p-nitro-N,N-dimethylaniline dissolved in chloroform.
Place, publisher, year, edition, pages
2007. Vol. 127, no 1
particle mesh ewald, organic-molecules, para-nitroaniline, hyperpolarizabilities, polarizabilities, systems, model, derivatives, solvation, liquids
IdentifiersURN: urn:nbn:se:kth:diva-16764DOI: 10.1063/1.2743970ISI: 000247819800024ScopusID: 2-s2.0-34547842578OAI: oai:DiVA.org:kth-16764DiVA: diva2:334807
QC 201005252010-08-052010-08-05Bibliographically approved