• Title of article

    Fukui function as correlation hole

  • Author/Authors

    Nalewajski، نويسنده , , Roman F.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2005
  • Pages
    4
  • From page
    335
  • To page
    338
  • Abstract
    The Fukui Function concept of the theory of chemical reactivity is identified as the negative asymptotic exchange-correlation hole, when one electrons wanders far away from the rest of the molecule. The appropriate two-electron measures of the electron density responses for an electrophilic, nucleophilic, and radical attacks are proposed, and the exact correspondence with the electron density of the Frontier Orbitals is established for the hypothetical Kohn–Sham system.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2005
  • Journal title
    Chemical Physics Letters
  • Record number

    1915885