DFT APPROACH FOR ELECTRON-AFFINITY OF NEGATIVE ATOMIC IONS

A simple modified density function theory (DFT) was used to calculate energies of all negative atomic ions up to Sc-. Selected heavier anion s were also calculated. Electron affinities (EA) of these anions are r eported and compared, where available, with earlier theoretical and ex perimental results. These comparisons show that this simple modified D FT can yield rather accurate electron correlation (EC) energies which are crucial for calculating the EA of anions. In addition, the importa nce of relativistic effects is evident. (C) 1998 Elsevier Science B.V. All rights reserved.