DENSITY-FUNCTIONAL CALCULATIONS ON NEON SATELLITES

A simple density-functional formalism, within the single-determinantal approach, has been employed to calculate the non-relativistic energie s and densities for various satellites in the neon atom. 2s-ns and 2p- np (n = 3-6) satellites accompanying Is ionization and several Nef exc ited states, originating from the simultaneous excitation of 2s and 2p valence electrons, are calculated. A Kohn-Sham-type differential equa tion is solved numerically by employing the work-function-based potent ial of Harbola and Sahni for exchange and the Lee-Yang-Parr closed-she ll functional for correlation. Results are compared with experimental and theoretical data. The overall agreement with experiment is satisfa ctory, with deviations in the range of 0.3-3.9%. Two new states 1s(2)2 p(6)ns (S-2) (n = 5,6) are reported. (C) 1998 Published by Elsevier Sc ience B.V. All rights reserved.