Advertisement

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
Article

Summary

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 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Pyykkö P (1988) Chem Rev 88:563Google Scholar
  2. 2.
    Pyykkö P (1978) Adv Quant Chem 11:353Google Scholar
  3. 3.
    Christiansen PA, Ermler WC, Pitzer KS (1985) Ann Rev Phys Chem 36:407Google Scholar
  4. 4.
    Aerts PJC, Nieuwpoort WC (1986) Int J Quantum Chem: Quant Chem Symp 19:267Google Scholar
  5. 5.
    Aerts PJC (1986) Towards relativistic quantum chemistry. Thesis, GroningenGoogle Scholar
  6. 6.
    Visscher L, Aerts PJC, Visser O (1991) General contraction in four-component relativistic Hartree-Dock calculations. In: Grant IP, Gyorffy B, Wilson (eds) The effects of relativity in atoms, molecules and the solid state. Plenum, New YorkGoogle Scholar
  7. 7.
    Visser O, Aerts PJC, Visscher L (1991) Open shell relativistic molecular Dirac-Hartree-Fock SCF-program. In: Grant IP, Gyorffy B, Wilson S (eds) The effects of relativity in atoms, molecules and the solid state. Plenum, New YorkGoogle Scholar
  8. 8.
    Dirac PAM (1928) Proc Roy Soc London A 117:610Google Scholar
  9. 9.
    Dirac PAM (1928) Proc Roy Soc London A 118:351Google Scholar
  10. 10.
    Grant IP, Quiney HM (1988) Adv At Mol Phys 23:37Google Scholar
  11. 11.
    Breit G (1929) Phys Rev 34:553Google Scholar
  12. 12.
    Gaunt JA (1929) Proc R Soc A 122:513Google Scholar
  13. 13.
    Roothaan CCJ (1960) Rev Mod Phys 32:179Google Scholar
  14. 14.
    Quiney HM, Grant IP, Wilson, SJ (1990) J Phys B: At Mol Opt Phys 23:L271Google Scholar
  15. 15.
    Okada S, Shinada M, Matsuoka O (1990) J Chem Phys 93:5013Google Scholar
  16. 16.
    Stanton RE, Havriliak SJ (1984) Chem Phys 81:1910Google Scholar
  17. 17.
    Aerts PJC, Nieuwpoort WC (1986) Chem Phys Lett 125:83Google Scholar
  18. 18.
    Kutzelnigg W (1984) Int J Quantum Chem 25:107Google Scholar
  19. 19.
    Raffenetti RC (1973) J Chem Phys 58:4452Google Scholar
  20. 20.
    Gropen OJ (1987) Comp Chem 8:982Google Scholar
  21. 21.
    Desclaux JP (1972) Int J Quantum Chem Symp 6:25Google Scholar
  22. 22.
    Condon EU, Shortley GH (1963) The theory of atomic spectra. The University Press, CambridgeGoogle Scholar
  23. 23.
    Moore CE (1958) Atomic energy levels. National Bureau of Standards, WashingtonGoogle Scholar
  24. 24.
    Almlof J, Faegri K Jr (1986) Theor Chim Acta 69:437Google Scholar
  25. 25.
    Gray DL, Robiette AG (1979) Mol Phys 37:1901Google Scholar
  26. 26.
    Desclaux JP, Pyykkö P (1974) Chem Phys Lett 29:534Google Scholar
  27. 27.
    Aguilar-Ancono A, Gázquez JL, Keller J (1983) Chem Phys Lett 96:200Google Scholar
  28. 28.
    Pélissier M (1980) Thesis, ToulouseGoogle Scholar
  29. 29.
    Fernandez J, Arriau J, Dargelos A (1985) Chem Phys 94:397Google Scholar
  30. 30.
    Schwerdtfeger P, Silberbach H, Miehlich B (1989) J Chem Phys 90:762Google Scholar
  31. 31.
    Das KK, Balasubramanian KJ (1990) Chem Phys 93:5883Google Scholar

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

Personalised recommendations