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Relativistic molecular calculations of superheavy molecules

Rosén, Arne
Fricke, Burkhard
Morovi´c, Tihomir
Ellis, Don E.

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.

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@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}
}