Self‐interaction‐corrected electronegativities and hardness for atoms

Abstract

Abstract Electronegativity χ and hardness η for 54 atoms and their positive and negative ions are calculated by means of self‐interaction‐corrected DFT including correlation terms. The exchange potential energy is treated by local spin density approximation corrected to account for self‐interaction effects as suggested by Rae. The highest occupied orbital eigenvalues for ions are identified to the chemical potential μ ± for positive and negative charged atoms depending upon the developing charge process. Values of χ ±δ and η ± for the different ionic species are given for several values of δ. Average values for 〈χ〉 and 〈η〉 in the sense of Mulliken finite formula for neutral atoms are also tabulated and compared with Mulliken values from experimental data. The agreement among them is almost quantitative.