• Hardness and excitation energy

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    • Keywords


      Kohn-Sham hardness; excitation energy; reactivity index

    • Abstract


      The concept of the ensemble Kohn-Sham hardness is introduced. It is shown that the first excitation energy can be given by the Kohn-Sham hardness (i.e. the energy difference of the ground-state lowest unoccupied and highest occupied levels) plus an extra term coming from the partial derivative of the ensemble exchange-correlation energy with respect to the weighting factorw in the limitw → 0. It is proposed that the first excitation energy can be used as a reactivity index instead of the hardness.

    • Author Affiliations


      Á Nagy1

      1. Department of Theoretical Physics, University of Debrecen, and Atomic and Molecular Physics Research Group of the Hungarian Academy of Sciences, Debrecen - H-4010, Hungary
    • Dates

  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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