Hardness and excitation energy |
| |
Affiliation: | (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 |
| |
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. |
| |
Keywords: | Kohn-Sham hardness excitation energy reactivity index |
本文献已被 SpringerLink 等数据库收录! |