• Relation between the Fukui function and the Coulomb hole

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/117/05/0411-0418

    • Keywords

       

      Fukui function; Coulomb hole; electronegativity equalization method; chemical hardness

    • Abstract

       

      By using a coarse-grain representation of the molecular electronic density, we demonstrate that the value of the condensed Fukui function at an atomic site is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the atom. The link between the formation of an electron-hole pair and the condensed Fukui function provides insights on the possible negativity of the Fukui function which is interpreted in terms of two phenomena: overscreening and over-strengthening.

    • Author Affiliations

       

      P Senet1 M Yang1

      1. UMR CNRS 5027, Laboratoire de Physique, Théorie de la matière condensée, Université de Bourgogne, 9 Avenue Alain Savary, Dijon - F-21000, France
    • Dates

       
  • Journal of Chemical Sciences | News

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