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Ground state wavefunctions of some conjugated carbon compounds — NPSO method

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Abstract

The method of Non-Paired Spatial-Orbitals is applied to theπ-systems of fulvene, hexatriene and butadiene in their ground states. This type of treatment which was found to be so successful for benzene proves to be satisfactory for these typical non-alternant and polyolefinic systems. Ways for determininga priori the adjustable parameters which appear in the wavefunction are examined and a procedure for setting up the non-pairing function without using any adjustable parameters is proposed.

Zusammenfassung

Die NPSO Methode wird auf dieπ-Systeme von Fulven, Hexatrien und Butadien im Grundzustand angewandt. Die beim Benzol erfolgreiche Art der Behandlung erweist sich bei diesen nicht alternierenden und polyolefinischen Systemen als zufriedenstellend. Es werden Wege zur„a priori" Bestimmung der Parameter in der Wellenfunktion geprüft und ein Verfahren zur Aufstellung der NPSO's ohne Benutzung von anzupassenden Parametern vorgeschlagen.

Resume

La méthode des orbitales spatiales non-appariées (NPSO) est appliquée aux systèmesπ de fulvène, hexatriène et butadiène dans leurs états fondamentaux. Ce procédé qui a eu de tel succès au cas de benzène, ce montre satisfaisant par ces systèmes typiques non-alternant et polyéniques. On examine des possibilités par ajustera priori les paramètres dans la fonction d'onde, et on propose une méthode pour obtenir la fonction NPSO sans faire usage d'aucun paramètre ajustable.

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References

  1. Bergman, E. D.: Prog. Org. Chem.3, 81 (1955).

    Google Scholar

  2. Berthier, G.: J. Chim. Physique50, 344 (1953).

    Google Scholar

  3. Coulson, C. A., andI. Fischer: Phil. Mag.40, 386 (1949).

    Google Scholar

  4. Day, J. H.: Chem. Rev.53, 167 (1953).

    Google Scholar

  5. Eyring, H., J. Walter, andG. E. Kimball: Quantum Chemistry. New York: John Wiley 1944.

    Google Scholar

  6. Empedocles, P. B., andJ. W. Linnett: Proc. Roy. Soc. A282, 166 (1964).

    Google Scholar

  7. - - To be published.

  8. - To be published.

  9. - D. Phil. Thesis. Oxon 1965.

  10. Fain, J. andF. A. Matsen: J. chem. Physics26, 376 (1957).

    Google Scholar

  11. Goeppert-Mayer, M., andA. L. Sklar: J. Chem. Physics6, 645 (1938).

    Google Scholar

  12. De Heer, J.: J. Physic. Chem.66, 2288 (1962).

    Google Scholar

  13. Hirst, D. M., andJ. W. Linnett: J. Chem. Soc.1962. 1035.

  14. – – J. Chem. Soc.1963, 1068.

  15. Kon, H.: J. Chem. Physics23, 1176 (1955) and ref. 18.

    Google Scholar

  16. Landau, L. D., andE. M. Lifshitz: Quantum Mechanics. Oxford: Pergamon Press 1960.

    Google Scholar

  17. Linnett, J. W.: J. Amer. Chem. Soc.83, 2643 (1961).

    Google Scholar

  18. Lowdin, P. O.: Adv. Chem. Phys.2, 207 (1959).

    Google Scholar

  19. Moskowitz, J. W., andM. P. Barnett: J. chem. Physics39, 1557 (1963).

    Google Scholar

  20. Mulliken, R. S., andR. C. Parr: J. Chem. Physics19, 1271 (1951).

    Google Scholar

  21. Pariser, R., andR. G. Parr: J. Chem. Physics23, 711 (1955).

    Google Scholar

  22. Parr, R. G., D. P. Craig, andI. G. Ross: J. chem. Physics18, 1561 (1950).

    Google Scholar

  23. —, andR. S. Mulliken: J. chem. Physics18, 1338 (1950).

    Google Scholar

  24. Roothaan, C. C. J.: Rev. Mod. Physics23, 69 (1951).

    Google Scholar

  25. Smith, W. B., andB. A. Shoulders: J. Amer. Chem. Soc.86, 3118 (1964).

    Google Scholar

  26. Stewart, E. T.: J. chem. Soc.1959, 70.

  27. Thiec, J., andJ. Wieman: Bull. Soc. Chim. Fr.1956, 177.

  28. Wheland, G. W.: J. Amer. Chem. Soc.63, 2025 (1941).

    Google Scholar

  29. —, andD. E. Mann: J. Chem. Physics17, 264 (1949).

    Google Scholar

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Author information

Author notes

  1. P. B. Empedocles

    Present address: Department of Chemistry, Havard University, Cambridge, Mass., U.S.A.

  2. J. W. Linnett

    Present address: Department of Physical Chemistry, Cambridge University, England

Authors and Affiliations

  1. Inorganic Chemistry Laboratory, Oxford

    P. B. Empedocles & J. W. Linnett

Authors
  1. P. B. Empedocles
  2. J. W. Linnett

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Empedocles, P.B., Linnett, J.W. Ground state wavefunctions of some conjugated carbon compounds — NPSO method. Theoret. Chim. Acta 4, 377–389 (1966). https://doi.org/10.1007/BF01129652

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  • DOI: https://doi.org/10.1007/BF01129652

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