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Extraction of shape...
Extraction of shape-consistent spin-orbit pseudopotential from an effective spin-orbit parameter and application to the tellurium atom
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- Fromager, Emmanuel (author)
- Stockholms universitet,Fysikum
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Teichteil, Christian (author)
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Maron, Laurent (author)
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(creator_code:org_t)
- 2005
- 2006
- English.
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In: International Journal of Quantum Chemistry. - : Wiley Periodicals. - 0020-7608 .- 1097-461X. ; 106:3, s. 764-771
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- spin-orbit coupling;pseudo-potential theory;shape-consistent extraction procedure;energy-consistent extraction procedure;tellurium
- Quantum chemistry
- Kvantkemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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