Relativistic molecular calculations of superheavy molecules
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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.
@article{urn:nbn:de:hebis:34-2008091023676, author ={Rosén, Arne and Fricke, Burkhard and Morovi´c, Tihomir and Ellis, Don E.}, title ={Relativistic molecular calculations of superheavy molecules}, copyright ={https://rightsstatements.org/page/InC/1.0/}, language ={en}, year ={1979} }