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Title: Non-relativistic and relativistic molecular calculations for the chalcogen hexafluorides: SF_6, SeF_6, TeF_6, PoF_6
Authors: Grundevik, PeterRosén, ArneFricke, BurkhardMorovi´c, TihomirSepp, Wolf-Dieter
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1980
Citation: In: Journal of molecular structure. Amsterdam : Elsevier. 60 (1980), S. 381-386
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.
URI: urn:nbn:de:hebis:34-2008100624322
ISSN: 0166-12800022-2860
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