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Non-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6

Grundevik, Peter
Rosén, Arne
Fricke, Burkhard
Morovi´c, Tihomir
Sepp, Wolf-Dieter

Non-relativistic Hartree-Fock-Slater and relativistic Dirac-Slater self-consistent orbital models are applied for the analysis of the electronic structure of the chalcogen hexafluorides: SF_6, SeF_6, TeF_6 and PoF_6. The molecular eigenfunctions and eigenvalues are generated using the discrete variational method (DVM) with numerical basis functions. The results obtained for SF_6 are compared with other ab initio calculations. Information about relativistic level shifts and spin-orbit splitting has been obtained by comparison between the non-relativistic and relativistic results.

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@article{urn:nbn:de:hebis:34-2008100624322,
  author    ={Grundevik, Peter and Rosén, Arne and Fricke, Burkhard and Morovi´c, Tihomir and Sepp, Wolf-Dieter},
  title    ={Non-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1980}
}