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Title: Relativistic molecular calculations of superheavy molecules
Authors: Rosén, ArneFricke, BurkhardMorovi´c, TihomirEllis, Don E.
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1979
Citation: In:3. International Conference on the Electronic Structure of the Actinides : Grenoble, Aug. 30-Sept. 1, 1978. - Paris : Les eds. de physique, 1979. - (Journal de physique : Colloque ; 1979,4). - S. 218 - 219
Abstract: Relativistic molecular calculations within the Dirac-Slater scheme have been used in a study of the electronic structure of 6d-metal superheavy hexafluorides. The theoretical results are compared with calculations and measurements of the homolog 4d- and 5d-metal hexafluorides. Large spin-orbit splitting dominates the electronic structure and even has the same order of magnitude as the crystal-field splitting for the valence electrons for the superheavy molecules. Ionization energies have been calculated using a transition state procedure.
URI: urn:nbn:de:hebis:34-2008091023676
ISBN: 2-902731-06-X
ISSN: 0449-1947
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