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Theoretica chimica acta

, Volume 32, Issue 3, pp 243–251 | Cite as

Calcul théorique des polarisabilités électroniques moléculaires. Comparaison des différentes méthodes

  • Daniel Rinaldi
  • Jean -Louis Rivail
Commentationes

Calculation of molecular electronic polarizabilities. Comparison of different methods

Abstract

The calculation of molecular electronic polarizability tensor components is presented in the CNDO approximation using several methods, on one hand a perturbation calculation, on the other hand a variational method. Results obtained on thirty molecules are used to compare these methods and to discuss their usefulness.

Key words

Polarizability tensor components 

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Bibliographie

  1. 1.
    Silbersteín,L.: Phil. Mag. 33, 92, 215, 521 (1917)Google Scholar
  2. 2.
    Meyer,E.H., Otterbein,G.: Phys. Z. 32, 290 (1931)Google Scholar
  3. 3.
    Rowell,R.L., Stein,R.S.: J. Chem. Phys. 47, 2985 (1967)Google Scholar
  4. 4.
    Applequist,J., Carl,J.R., Fung,K.K.: J. Am. Chem. Soc. 94, 2952 (1972)Google Scholar
  5. 5.
    Coen,M.D., Roothaan,C.C.J.: J. Chem. Phys. 43, S34 (1965)Google Scholar
  6. 6.
    Davies,D.W.: Mol. Phys. 17, 473 (1969)Google Scholar
  7. 7.
    Hush,N.S., Williams,M.L.: Chem. Phys. Letters 5, 507 (1970)Google Scholar
  8. 8.
    Kirkwood,V.J.G.: Phys. Z. 33, 57, (1932)Google Scholar
  9. 9.
    Buckingham,R.A.: Proc. Roy. Soc. (London) A 160, 94 (1937)Google Scholar
  10. 10.
    Barriol,J., Regnier,J.: C. R. Acad. Sci. 237, 307 (1953)Google Scholar
  11. 11.
    Weislinger,E.: J. Chim. Phys. 55, 528 (1958)Google Scholar
  12. 12.
    Pople,J.A., Schofield,P.: Phil. Mag. 2, 591 (1957)Google Scholar
  13. 13.
    Allen,L.C.: Phys. Rev. 118, 167 (1960)Google Scholar
  14. 14.
    Dalgarno,A.: Adv. Phys. 11, 281 (1962)Google Scholar
  15. 15.
    Karplus,M., Kolker,H.J.: J. Chem. Phys. 38, 1263 (1963)Google Scholar
  16. 16.
    Kolker,H.J. Karplus,M.: J. Chem. Phys. 39, 2011 (1963)Google Scholar
  17. 17.
    Kolos,W., Womiewicz,L.: J. Chem. Phys. 46, 1426 (1967)Google Scholar
  18. 18.
    Liebman,S.P., Moskowitz,J.W.: J. Chem. Phys. 54, 3622 (1971)Google Scholar
  19. 19.
    Sadlej,A.J.: Theoret.Chim. Acta (Berl.) 21, 159 (1971)Google Scholar
  20. 20.
    Eyring,H., Walter,J., Kimball,G.E.: Quantum chem., New York: J. Wiley & Sons Inc. 1958Google Scholar
  21. 21.
    Pople,J. A., Beveridge,D. L.: Approximate molecular orbital theory, New York: McGraw Hill 1970Google Scholar
  22. 22.
    Barriol,J.: Eléments de mécanique quantique. Paris: Masson 1961Google Scholar
  23. 23.
    Rinaldi,D.: Thèse, Nancy 1969Google Scholar
  24. 24.
    Rinaldi,D., Rivail,J.L.: Theoret.Chim. Acta (Berl.) (à paraître)Google Scholar
  25. 25.
    Löwdin,P.O.: J. Chem. Phys. 18, 365 (1950)Google Scholar
  26. 26.
    Giessner-Prettre,C., Pullman,A.: Theoret.Chim. Acta (Berl.) 11, 159 (1968)Google Scholar
  27. 27.
    Shillady,D.D., Billingley,F.P., Bloor,J.E.: Theoret.Chim. Acta (Berl.) 21, 1 (1971)Google Scholar
  28. 28.
    Bloor,J.E., Maksič,Z.B.: Mol. Phys. 22, 351 (1971)Google Scholar
  29. 29.
    Roothaan,C.C.J.: J. Chem. Phys. 24, 947 (1956)Google Scholar
  30. 30.
    Hush,N.S., Williams,M.L.: Chem. Phys. Letters 6, 163 (1970)Google Scholar
  31. 31.
    Hirschfelder,J.O.: J. Chem. Phys. 3, 555 (1935)Google Scholar
  32. 32.
    Karplus,M.: J. Chem. Phys. 41, 880 (1964)Google Scholar
  33. 33.
    Ditchfield,R, Ostlund,N.S., Murrell,J.N., Turpin,M.A.: Mol. Phys. 18, 433 (1970)Google Scholar
  34. 34.
    Teixeira-Das,J.J.C., Murrell,J.N.: Mol. Phys. 19, 329 (1970)Google Scholar
  35. 35.
    Davies,D.W.: Mol. Phys. 20, 605 (1971)Google Scholar

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Daniel Rinaldi
    • 1
    • 2
  • Jean -Louis Rivail
    • 1
    • 2
  1. 1.Laboratoire de Chimie Théorique-sUniversité de Nancy INancy
  2. 2.(Equipe de Recherche Associee N 22 au C.N.R.S) Interactions MoléculairesFrance

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