Combined nonmetallic electronegativity equalisation and point-dipole interaction model for the frequency-dependent polarisability

Hans S. Smalø, Per Olof Åstrand, Alexandre Mayer

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    Abstract

    A molecular mechanics model for the frequency-dependent polarisability is presented. It is a combination of a recent model for the frequency dependence in a charge-dipole model [Nanotechnology 19, 025203, 2008] and a nonmetallic modification of the electronegativity equalisation model rephrased as atom-atom charge-transfer terms [J. Chem. Phys. 131, 044101, 2009]. An accurate model for the frequency-dependent polarisability requires a more accurate partitioning into charge and dipole contributions than the static polarisability, which has resulted in several modifications of the charge-transfer model. Results are presented for hydrocarbons, including among others, alkanes, polyenes and aromatic systems. Although their responses to an electric field are quite different in terms of the importance of charge-transfer contributions, it is demonstrated that their frequency-dependent polarisabilities can be described with the same model and the same set of atom-type parameters.

    Original languageEnglish
    Pages (from-to)1470-1481
    Number of pages12
    JournalMolecular physics
    Volume111
    Issue number9-11
    DOIs
    Publication statusPublished - 1 Jul 2013

    Keywords

    • atomic charges
    • charge-transfer
    • electronegativity equalisation
    • point-dipole

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