Skip to main content
SpringerLink
Log in

Angenäherte Berechnung der Dreizentren-Kernanziehungsintegrale in LCAO-MO-Verfahren für Koordinationsverbindungen

Approximation of three-center nuclear attraction integrals in LCAO-MO-methods for coordination compounds

  • Commentationes
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

At the calculation of non-diagonal elements in LCAO-MO-methods for coordination compounds arise three-center nuclear attraction integrals of type(χ a ¦1/r c ¦χb) We give a simple method for the approximate calculation of these integrals which is based on the high symmetry of the coordination compounds. The three-center integrals are reduced to a sum of few special two-center integrals.

Zusammenfassung

Bei der Berechnung der Nichtdiagonalelemente in LCAO-MO-Verfahren für Koordinationsverbindungen treten Dreizentren-Kernanziehungsintegrale vom Typ (χ a ¦1/r c ¦χb) auf. Wir geben ein einfaches Verfahren zur näherungs weisen Berechnung dieser Integrale an. das auf der hohen Symmetrie der Koordinationsverbindungen beruht. Die Dreizentrenintegrale werden auf eine Summe von wenigen speziellen Zweizentrenintegralen zurückgeführt.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

Literatur

  1. Wolfsberg,M., Helmholz,L.: J. chem. Physics 20, 837 (1952).

    Google Scholar 

  2. Canadine,R.M., Hillier,I.H.: J. chem. Physics 50, 2984 (1969).

    Google Scholar 

  3. Mulliken,R.S.: J. Chim. physique 46, 497, 675 (1949).

    Google Scholar 

  4. Fenske,R.F., Caulton,K.G., Radtke,D.D., Sweeney,C.C.: Inorg. Chem. 5, 951 (1966).

    Google Scholar 

  5. Radtke,D.D., Fenske,R.F.: J. Amer. chem. Soc. 89, 2292 (1967).

    Google Scholar 

  6. Reinhold,J., Hoyer,E.: Proceedings of the XIIIth International Conference on Coordination Chemistry, Cracow-Zakopane, Poland, Sept. 14–22, 1970, No. 356.

    Google Scholar 

  7. Schläfer,H.L., Gliemann,G.: Einführung in die Ligandenfeldtheorie. Frankfurt am Main: Akademische Verlagsgesellschaft 1967.

    Google Scholar 

  8. Mulliken,R.S., Rieke,C.A., Orloff,D., Orloff,H.: J. chem. Physics 17, 1248 (1949).

    Google Scholar 

  9. Jaffé,H.H.: J. chem. Physics 21, 258 (1953).

    Google Scholar 

  10. —, Doak,G.O.: J. chem. Physics 21, 196 (1953).

    Google Scholar 

  11. Richardson,J.W., Nieuwpoort,W.C., Powell,R.R., Edgell,W.F.: J. chem. Physics 36, 1057 (1962).

    Google Scholar 

  12. —, Powell,R.R., Nieuwpoort,W.C.: J. chem. Physics 38, 796 (1963).

    Google Scholar 

  13. Sugano,S., Shulman,R.G.: Physic. Rev. 130, 517 (1963).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Sektion Chemie der Karl-Marx-Universität, Leipzig, DDR

    J. Reinhold & E. Hoyer

Authors
  1. J. Reinhold
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. E. Hoyer
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Reinhold, J., Hoyer, E. Angenäherte Berechnung der Dreizentren-Kernanziehungsintegrale in LCAO-MO-Verfahren für Koordinationsverbindungen. Theoret. Chim. Acta 25, 319–330 (1972). https://doi.org/10.1007/BF00526563

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00526563

Search

Navigation