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    • A density functional theory-based chemical potential equalisation approach to molecular polarizability

      Amita Wadehra Swapan K Ghosh

      Volume 117 Issue 5 September 2005 pp 401-409

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/117/05/0401-0409

    • Keywords

       

      Chemical potential equalisation; molecular polarisability; density functional theory

    • Abstract

       

      The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in terms of the induced charges and dipole moments at the individual atomic sites. A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for computer simulation is highlighted.

    • Author Affiliations

       

      Amita Wadehra1 2 Swapan K Ghosh1

      1. Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai - 400 085, India
      2. Department of Physics, Ohio State University, Columbus, OH - 43210, USA

    • Dates

       
      Published
      September 2005

  • Journal of Chemical Sciences | News

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