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Energy levels in modified quantum statistical potentials

Authors :
Jerry Goodisman
Source :
Theoretica Chimica Acta. 24:1-10
Publication Year :
1972
Publisher :
Springer Science and Business Media LLC, 1972.

Abstract

We calculate one-electron energy levels in potentials derived from the solution of the atomic Thomas-Fermi-Dirac equation. A local exchange potential is used. Corrections are made to a previous theory, which joins a TFD density to a quantum mechanical electron density near the nucleus, where the Thomas-Fermi-Dirac density has an incorrect singularity. Use of a potential derived from this theory leads to improvement in inner-shell energies. Changes in the potential, suggested in the literature as being reasonable for valence electrons, do not always give the expected improvement. Nor does naively correcting for self-energy lead to improved one-electron energy levels in general.

Details

ISSN :
14322234 and 00405744
Volume :
24
Database :
OpenAIRE
Journal :
Theoretica Chimica Acta
Accession number :
edsair.doi...........8281c178a0158120f3df6089a7b6b64d
Full Text :
https://doi.org/10.1007/bf00528304