• M Yang

      Articles written in Journal of Chemical Sciences

    • Relation between the Fukui function and the Coulomb hole

      P Senet M Yang

      More Details Abstract Fulltext PDF

      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.

  • Journal of Chemical Sciences | News

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