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Energy levels in modified quantum statistical potentials
- 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