Aufsatz
Non-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6
Zusammenfassung
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.
Zitierform
In: Journal of molecular structure. Amsterdam : Elsevier. 60 (1980), S. 381-386Zitieren
@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},
year={1980}
}
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2008-10-06T13:59:09Z 2008-10-06T13:59:09Z 1980 0166-1280 0022-2860 urn:nbn:de:hebis:34-2008100624322 http://hdl.handle.net/123456789/2008100624322 260351 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Non-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6 Aufsatz 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. open access In: Journal of molecular structure. Amsterdam : Elsevier. 60 (1980), S. 381-386 Grundevik, Peter Rosén, Arne Fricke, Burkhard Morovi´c, Tihomir Sepp, Wolf-Dieter
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