Theoretica chimica acta

, Volume 35, Issue 3, pp 243–250 | Cite as

Etude variationnelle d'une double perturbation. Application au calcul des constantes de couplage entre spins nucleaires

I. Partie Théorique
  • Jean Hoarau
  • Jacques Paviot
Commentationes

Double perturbation variational study. Application to nuclear spin-spin coupling constants

I. Theoretical part

Abstract

The influence of the perturbed variational function upon the calculation of a double perturbation is shown and the convergence of the results is analysed when this function is developed upon a basis set. In coupling constant calculations, the singularity of the Fermi contact term leads to a divergence if a correct variational calculation is performed. The different works concerning this subject are analysed and a method is proposed.

Key words

Nuclear spin coupling constant of the HD molecule 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Bibliographie

  1. 1.
    Fermi,E.: Z. Physik 60, 320 (1930)Google Scholar
  2. 2.
    Longuet-Higgins,H.C.: Dans: Quantum theory of atoms molecules and the solid state, p. 105. Ed. by Lowdin,P.O. New York: Academic Press 1966Google Scholar
  3. 3.
    Schwartz,C.: Ann. Phys. (New York) 2, 156 (1959)Google Scholar
  4. 4.
    Stephen,M.J.: Proc. Roy. Soc. A 243, 274 (1957)Google Scholar
  5. 5.
    Ishiguro,E.: Phys. Rev. 111, 203 (1958)Google Scholar
  6. 6.
    Das,T.P., Bersohn,R.: Phys. Rev. 115, 897 (1959)Google Scholar
  7. 7.
    O'Reilly,D.E.: J. Chem. Phys. 36, 274 (1962)Google Scholar
  8. 8.
    Musher,J.I.: Phys. Rev. 15, 1015 (1965)Google Scholar
  9. 9.
    Schaefer,J., Yaris,R.: Chem. Phys. Letters 1, 173 (1967); J. Chem. Phys. 46, 948 (1967)Google Scholar
  10. 10.
    Armour,E.A.G., Stone,A.J.: Proc. Roy. Soc. (London) A 302, 25 (1967)Google Scholar
  11. 11.
    Armour,E.A.G.: J. Chem. Phys. 49, 5445 (1968)Google Scholar
  12. 12.
    Paviot,J., Hoarau,J.: C. R. Acad. Sci. (Paris) C 267, 1396 (1968)Google Scholar
  13. 13.
    Paviot,J.: J. Chim. Phys. 66, 1269 (1969)Google Scholar
  14. 14.
    Pople,J.A., McIver, J.W. Jr., Ostlund,N.S.: J. Chem. Phys. 49, 2960 et 2965 (1968)Google Scholar
  15. 15.
    De Jeu,W.H.: Mol. Phys. 20, 573 (1971)Google Scholar
  16. 16.
    Wrubel,H., Voitlander,J.: Mol. Phys. 25, 323 (1973)Google Scholar
  17. 17.
    Hirschfelder,J.O., Byers-Brown,W., Epstein,S.T.: Advan. Quantum Chem. 1, 255 (1964)Google Scholar
  18. 18.
    Kolker,H.J., Karplus,M.: J. Chem. Phys. 41, 1259 (1964)Google Scholar
  19. 19.
    Dalgarno,A., Stewart,A.L.: Proc. Roy. Soc. (London) A 247, 245 (1958)Google Scholar
  20. 20.
    Ramsey,N.F.: Phys. Rev. 91, 303 (1953)Google Scholar
  21. 21.
    Murrel,J.N., Turpin,M.A., Ditchfield,R.: Mol. Phys. 18, 271 (1970)Google Scholar
  22. 22.
    Adam,W., Grimison,A., Sprangle,P.A.: Theoret. Chim. Acta (Berl.) 18, 385 (1970)Google Scholar
  23. 23.
    Weinbaum,S.: J. Chem. Phys. 1, 593 (1933)Google Scholar
  24. 24.
    Dutta,C.M., Dutta,N.C., Das,T.P.: Phys. Rev. 25, 16 (1970)Google Scholar
  25. 25.
    Power,J.D., Pitzer,R.M.: Chem. Phys. Letters 8, 615 (1971)Google Scholar
  26. 26.
    Blinder,S.M.: J. Mol. Spectry. 5, 17 (1960); Advan. Quantum Chem. 2, 47 (1965)Google Scholar

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Jean Hoarau
    • 1
  • Jacques Paviot
    • 1
  1. 1.Equipe de Recherche de Physico-Chimie Théorique Associée au C.N.R.S., Laboratoire de Chimie Physique AUniversité de Bordeaux IFrance

Personalised recommendations