Density functional calculations on neon satellites

Roy, Amlan K. ; Deb, B. M. (1998) Density functional calculations on neon satellites Chemical Physics Letters, 292 (4-6). pp. 461-466. ISSN 0009-2614

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A simple density-functional formalism, within the single-determinantal approach, has been employed to calculate the non-relativistic energies and densities for various satellites in the neon atom. 2s-ns and 2p-np (n=3-6) satellites accompanying 1s ionization and several Ne+ excited states, originating from the simultaneous excitation of 2s and 2p valence electrons, are calculated. A Kohn-Sham-type differential equation is solved numerically by employing the work-function-based potential of Harbola and Sahni for exchange and the Lee-Yang-Parr closed-shell functional for correlation. Results are compared with experimental and theoretical data. The overall agreement with experiment is satisfactory, with deviations in the range of 0.3-3.9%. Two new states 1s22p6ns (2S) (n=5,6) are reported.

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