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Molecular dynamics simulations of local field factors
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 1Article in journal (Refereed) Published
Abstract [en]

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
Keyword [en]
particle mesh ewald, organic-molecules, para-nitroaniline, hyperpolarizabilities, polarizabilities, systems, model, derivatives, solvation, liquids
Identifiers
URN: urn:nbn:se:kth:diva-16764DOI: 10.1063/1.2743970ISI: 000247819800024Scopus ID: 2-s2.0-34547842578OAI: oai:DiVA.org:kth-16764DiVA: diva2:334807
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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