• Hardness and excitation energy

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/117/05/0437-0440

    • 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

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2017-2019 Indian Academy of Sciences, Bengaluru.