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Extraction of shape-consistent spin-orbit pseudopotential from an effective spin-orbit parameter and application to the tellurium atom
Stockholm University, Faculty of Science, Department of Physics.
2006 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 106, no 3, 764-771 p.Article in journal (Refereed) Published
Abstract [en]

A hybrid procedure to extract spin-orbit pseudo-potentials is proposed, taking information from both the orbital shape in the valence region and the atomic spin-orbit splitting. An effective atomic spin-orbit parameter is derived from a Dirac–Coulomb–Fock reference atomic calculation and is then used to extract the spin-orbit pseudo-potential. This method is tested for the ground-state configuration (5s25p4) of the tellurium atom.

Place, publisher, year, edition, pages
Wiley Periodicals , 2006. Vol. 106, no 3, 764-771 p.
Keyword [en]
spin-orbit coupling;pseudo-potential theory;shape-consistent extraction procedure;energy-consistent extraction procedure;tellurium
National Category
Theoretical Chemistry
URN: urn:nbn:se:su:diva-23949DOI: 10.1002/qua.20840OAI: diva2:196080
Part of urn:nbn:se:su:diva-614Available from: 2005-08-18 Created: 2005-08-18 Last updated: 2011-01-18Bibliographically approved

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