DFT approach for electron affinity of negative atomic ions

Abstract

A simple modified density function theory (DFT) was used to calculate energies of all negative atomic ions up to Sc-. Selected heavier anions were also calculated. Electron affinities (EA) of these anions are reported and compared, where available, with earlier theoretical and experimental results. These comparisons show that this simple modified DFT can yield rather accurate electron correlation (EC) energies which are crucial for calculating the EA of anions. In addition, the importance of relativistic effects is evident.