Hardness and excitation energy

Journal of Chemical Sciences

Á Nagy1¹ 

[1] Department of Theoretical Physics, University of Debrecen, and Atomic and Molecular Physics Research Group of the Hungarian Academy of Sciences, H-4010 Debrecen, Hungary$$

关键词: Kohn-Sham hardness;    excitation energy;    reactivity index.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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 factor 𝑤 in the limit 𝑤 → 0. It is proposed that the first excitation energy can be used as a reactivity index instead of the hardness.

【 授权许可】

Unknown