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Extraction of shape‐consistent spin‐orbit pseudo‐potential from an effective spin‐orbit parameter and application to the tellurium atom
Author(s) -
Fromager Emmanuel,
Teichteil Christian,
Maron Laurent
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20840
Subject(s) - tellurium , atomic physics , atom (system on chip) , valence (chemistry) , orbit (dynamics) , spin (aerodynamics) , spin–orbit interaction , atomic orbital , chemistry , physics , quantum mechanics , thermodynamics , inorganic chemistry , computer science , engineering , embedded system , aerospace engineering , electron
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 (5 s 2 5 p 4 ) of the tellurium atom. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006