Skip to main content
SpringerLink
Log in

Mixed basis functions in molecular quantum mechanics

III. The linear symmetrie H3 molecule

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

Abstract

A series of calculations have been carried out for the linear symmetric H3 molecule using configuration interaction wavefunctions constructed from a mixed set of 1s Slater and floating spherical Gaussian functions. The results, although they do not surpass the best CI results reported in the literature, are sufficiently good to encourage further work along these lines.

Zusammenfassung

Es wurde eine Reihe von Rechnungen für das lineare, symmetrische H3-Molekül durchgeführt, bei denen Wellenfunktionen mit Konfigurations-Wechselwirkung verwendet werden, die aus einem gemischten Satz von 1s Slater- und “floating” sphärischen Gauß-Funktionen konstruiert wurden. Obwohl die Resultate die besten CI Ergebnisse, über die in der Literatur berichtet wird, nicht übertreffen, sind sie so gut, daß sie zu weiterer Arbeit nach dieser Methode ermutigen.

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

References

  1. Le Roy,D.J., Ridley,B.A., Quickert,K.A.: Discuss. Faraday Soc. 44, 92 (1967).

    Google Scholar 

  2. Kuppermann,A., White,J.M.: J. chem. Physics 44, 4352 (1966).

    Google Scholar 

  3. Hirschfelder,J.O., Eyring,H., Rosen,N.: J. chem. Physics 4, 121 (1936).

    Google Scholar 

  4. Boys,S.F.,Shavitt,I.: University of Wisconsin Naval Research Laboratory Tech. Rept. WIS-AF-13 (1959).

  5. Shavitt,I., Stevens,R.M., Minn,F.L., Karplus,M.: J. chem. Physics 48, 2700 (1968).

    Google Scholar 

  6. Conroy,H., Bruner,B.L.: J. chem. Physics 47, 921 (1967).

    Google Scholar 

  7. Edmiston,C., Krauss,M.: J. chem. Physics 49, 192 (1968).

    Google Scholar 

  8. Riera,A., Linnett,J.W.: Theoret. chim. Acta (Berl.) 18, 265 (1970).

    Google Scholar 

  9. Bacskay,G.B., Linnett,J.W.: Theoret. chim. Acta (Berl.) 26, 1–13 (1972).

    Google Scholar 

  10. Kotani,M., Amemiya,A., Ishiguro,E., Kimura,T.: Tables of molecular integrals. Tokyo: Maruzen Co. 1963.

    Google Scholar 

  11. Bacskay,G.B., Linnett,J.W.: Theoret. chim. Acta (Berl.) 26, 15–21 (1972).

    Google Scholar 

  12. Gianinetti,A., Majorino,G.F., Rusconi,E., Simonetta,M.: Int. J. quant. Chemistry 3, 45 (1969).

    Google Scholar 

  13. Bacskay,G.B.: Mixed basis functions in molecular quantum mechanics. Ph. D. Thesis, Cambridge 1971.

Download references

Author information

Authors and Affiliations

  1. Department of Physical Chemistry, Cambridge, England

    G. B. Bacskay & J. W. Linnett

Authors
  1. G. B. Bacskay
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. J. W. Linnett
    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

Bacskay, G.B., Linnett, J.W. Mixed basis functions in molecular quantum mechanics. Theoret. Chim. Acta 26, 23–32 (1972). https://doi.org/10.1007/BF00527650

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00527650

Keywords

Search

Navigation