Skip to main content
SpringerLink
Log in

Electronic structure of linear halogen compounds

I. The diatomic halides, interhalogens and halogen hydrides

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

Abstract

Self consistent field molecular orbital calculations have been carried out for the ground electronic states for diatomic molecules XY, with X, Y=H, F, Cl, Br or I. Basis sets are critically discussed, and computed properties compared with experiment. The correlation between experimental ionization energies and those estimated through the use of Koopmans' theorem is given.

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. Krauss,M.: Natl. Bur. Std., Tech. Note 438, 1968.

  2. Clark,R. G., Stewart,E. T.: Quart. Rev. (Lond.) 24, 95 (1970)

    Google Scholar 

  3. McLean,A.D.: Proceedings of the conference on potential energy surfaces in chemistry, University of California, Santa Cruz 1970

    Google Scholar 

  4. Clementi,E.: J. Chem. Phys. 40, 1944 (1964).

    Google Scholar 

  5. Clementi,E., Matcha,R., Veillard,A.: J. Chem. Phys. 47, 1865 (1967).

    Google Scholar 

  6. Huzinaga,S., Arnau,C.: J. Chem. Phys. 53, 451 (1970)

    Google Scholar 

  7. Clementi,E.: Tables of atomic functions, supplement to IBM J. Res. Develop. 9, 2 (1965)

    Google Scholar 

  8. Clementi,E., Raimondi,D. L.: J. Chem. Phys. 38, 2686 (1963).

    Google Scholar 

  9. Clementi,E., Raimondi,D.L., Reinhardt,W.P.: J. Chem. Phys. 47, 1301 (1967)

    Google Scholar 

  10. Cade,P.E., Huo,W.M.: J. Chem. Phys. 47, 614 (1967)

    Google Scholar 

  11. Pauling,L.: The nature of the chemical bond. Ithaca: Cornell University Press 1940.

    Google Scholar 

  12. Pauling,L.: J. Am. Chem. Soc. 54, 3570 (1932)

    Google Scholar 

  13. Snyder,L.C.: J. Chem. Phys. 46, 3602 (1967)

    Google Scholar 

  14. Bowman,J.D., Hirschfelder,J.C., Wahl,A.C.: J. Chem. Phys. 53, 2743 (1970)

    Google Scholar 

  15. Koopmans,T.: Physica 1, 104 (1934)

    Google Scholar 

  16. Turner,D.W., Baker,C., Baker,A.D., Brundle,C.R.: Molecular photoelectron spectroscopy. A handbook of the He 584 Å spectra. London-New York-Sidney-Toronto: Wiley-Interscience 1969

    Google Scholar 

  17. Herzberg,G.: Molecular spectra and molecular structure, I., Spectra of diatomic molecules, page 214. Toronto-New York: D. van Nostrand Co. 1950

    Google Scholar 

  18. Deb,B.M., Coulson,C.A.:J. Chem. Soc. (A), 958 (1971)

  19. Lucken,E.A.: Nuclear quadrupole coupling constants. London-New York: Academic Press 1969

    Google Scholar 

  20. Frost,D.C., McDowell,C.A., Vroom,D.A..: J. Chem. Phys. 46, 4255 (1967)

    Google Scholar 

  21. McLean,A.D., Yoshimine,M.: J. Chem. Phys. 46, 812 (1967)

    Google Scholar 

  22. McLean,A.D., Yoshimine,M.: IBM J. Res. Develop. 12, 206 (1968)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Physikalisch Chemisches Institut der Universität Basel, CH-4056, Basel

    Peter A. Straub

  2. IBM Research Laboratory, 95193, San Jose, California

    A. D. McLean

Authors
  1. Peter A. Straub
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. A. D. McLean
    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

Straub, P.A., McLean, A.D. Electronic structure of linear halogen compounds. Theoret. Chim. Acta 32, 227–242 (1974). https://doi.org/10.1007/BF00527478

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00527478

Key words

Search

Navigation