Advertisement

Theoretica chimica acta

, Volume 51, Issue 2, pp 97–106 | Cite as

Magnetic susceptibilities of acetylene and ethylene using frost-model wavefunctions withp-type Gaussians

  • Jonathan A. Yoffe
Original Investigations

Abstract

There are degeneracy problems involved in the calculation of magnetic susceptibilities from Frost model wavefunctions built up from mixeds- andp-type Gaussians. Various methods are suggested to alleviate the difficulties and they are used to compute the susceptibilities of C2H2 and C2H4.

Key words

Magnetic susceptibilities Frost model p-type Gaussians 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Frost, A. A.: J. Chem. Phys.47, 3707 (1967)Google Scholar
  2. 2.
    Amos, A. T., Yoffe, J. A.: J. Chem. Phys.63, 4723 (1975)Google Scholar
  3. 3.
    Yoffe, J. A.: Chem. Phys. Lett.54, 562 (1978)Google Scholar
  4. 4.
    Blustin, P. H.: private communicationGoogle Scholar
  5. 5.
    Ford, B., Hall, G. G., Packer, J. C.: Intern. J. Quantum Chem.4, 533 (1970)Google Scholar
  6. 6.
    Ditchfield, R.: MTP Intern. Rev. Sci. Phys. Chem. Series 1,2, 91 (1972) (ed. G. Allen)Google Scholar
  7. 7.
    Frost, A. A., Rouse, R. A.: J. Am. Chem. Soc.90, 1965 (1968)Google Scholar
  8. 8.
    Kirkwood, J. G.: Physik. Z.33, 57 (1932)Google Scholar
  9. 9.
    Blustin, P. H.: Mol. Phys.36, 279 (1978)Google Scholar
  10. 10.
    van Duijnen, P., Cook, D. B.: Mol. Phys.21, 475 (1971)Google Scholar
  11. 11.
    Cederberg, J. W., Anderson, C. H., Ramsey, N. F.: Phys. Rev. A136, 960 (1964)Google Scholar
  12. 12.
    Davies, D. W.: The theory of the electric and magnetic properties of molecules. New York: Wiley 1967Google Scholar

Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Jonathan A. Yoffe
    • 1
  1. 1.Department of MathematicsUniversity of NottinghamUniversity ParkEngland

Personalised recommendations