Theoretica chimica acta

, Volume 81, Issue 6, pp 405–416 | Cite as

Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4

  • O. Visser
  • L. Visscher
  • P. J. C. Aerts
  • W. C. Nieuwpoort


Results and details of molecular Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, and PbH4 obtained with the MOLFDIR© program package are presented and compared with other calculations and experimental results. The relativistic ground state energies (including the Breit interaction) of the atoms C, Si, Ge, Sn, and Pb, necessary for reference purposes, have been calculated using a small relativistic CI. One of our findings is that for the heavier systems perturbation theory over-estimates the relativistic bond length contraction. The Breit interaction has only a small effect on the bond lengths.

Key words

Relativisticab initio calculations Hartree-Fock-Dirac method Breit interaction Tetrahedral hydrides 


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Copyright information

© Springer-Verlag 1992

Authors and Affiliations

  • O. Visser
    • 1
  • L. Visscher
    • 1
  • P. J. C. Aerts
    • 1
  • W. C. Nieuwpoort
    • 1
  1. 1.Laboratory of Chemical Physics and Materials Science CentreUniversity of GroningenGroningenThe Netherlands

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