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dc.date.accessioned2008-10-06T13:59:09Z
dc.date.available2008-10-06T13:59:09Z
dc.date.issued1980
dc.identifier.issn0166-1280
dc.identifier.issn0022-2860
dc.identifier.uriurn:nbn:de:hebis:34-2008100624322
dc.identifier.urihttp://hdl.handle.net/123456789/2008100624322
dc.format.extent260351 bytes
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.subject.ddc530
dc.titleNon-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6eng
dc.typeAufsatz
dcterms.abstractNon-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.eng
dcterms.accessRightsopen access
dcterms.bibliographicCitationIn: Journal of molecular structure. Amsterdam : Elsevier. 60 (1980), S. 381-386
dcterms.creatorGrundevik, Peter
dcterms.creatorRosén, Arne
dcterms.creatorFricke, Burkhard
dcterms.creatorMorovi´c, Tihomir
dcterms.creatorSepp, Wolf-Dieter


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