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

dc.date.accessioned	2008-10-06T13:59:09Z
dc.date.available	2008-10-06T13:59:09Z
dc.date.issued	1980
dc.identifier.issn	0166-1280
dc.identifier.issn	0022-2860
dc.identifier.uri	urn:nbn:de:hebis:34-2008100624322
dc.identifier.uri	http://hdl.handle.net/123456789/2008100624322
dc.format.extent	260351 bytes
dc.format.mimetype	application/pdf
dc.language.iso	eng
dc.rights	Urheberrechtlich geschützt
dc.rights.uri	https://rightsstatements.org/page/InC/1.0/
dc.subject.ddc	530
dc.title	Non-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6	eng
dc.type	Aufsatz
dcterms.abstract	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.	eng
dcterms.accessRights	open access
dcterms.bibliographicCitation	In: Journal of molecular structure. Amsterdam : Elsevier. 60 (1980), S. 381-386
dcterms.creator	Grundevik, Peter
dcterms.creator	Rosén, Arne
dcterms.creator	Fricke, Burkhard
dcterms.creator	Morovi´c, Tihomir
dcterms.creator	Sepp, Wolf-Dieter