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SCF-π-electron calculations using orthogonalised atomic orbitals

II. The incorporation of variable bond order and variable electronegativity refinements

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Abstract

Modifications of the SCF-LCAO-π-MO method analysed in the previous paper are described in which provision is made for the incorporation of Variable Bond Order and Variable Electronegativity procedures. A comparison is made with the results of other π-electron calculations and values are reported for twenty hydrocarbon systems.

Zusammenfassung

Änderungen der SCF-LCAO-π-MO-Methode aus Teil I werden beschrieben und VBO und VE berücksichtigt. Vergleiche mit anderen π-Elektronenrechnungen werden angestellt. Die Werte für 20 Kohlenwasserstoffe werden mitgeteilt.

Résumé

Description de modifications de la méthode SCF-LCAO-MO analysée dans l'article précédent, avec introduction des procédés à indices de liaison et électronégativités variables. Comparaison avec les résultats d'autres calculs sur les électrons π; publication de données concernant vingt hydrocarbures.

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References

  1. Warren, K. D., and J. R. Yandle: Theoret. chim. Acta (Berl.) 12, 267 (1968).

    Google Scholar 

  2. Adams, O. W., and R. L. Miller: J. Amer. chem. Soc. 88, 404 (1966).

    Google Scholar 

  3. Brown, R. D., and M. L. Heffernan: Austral. J. Chem. 12, 319 (1959).

    Google Scholar 

  4. Nishimoto, K., and L. S. Forster: Theoret. chim. Acta (Berl.) 4, 155 (1966).

    Google Scholar 

  5. Moore, C. E.: Atomic Energy Levels, National Bureau of Standards, Circular 467.

  6. Hinze, J., and H. H. Jaffé: J. Amer. chem. Soc. 84, 540 (1962).

    Google Scholar 

  7. Paolini, L.: Nuovo Cimento 4 (ii), 410 (1956).

    Google Scholar 

  8. Mulliken, R. S., and C. A. Rieke: Rep. Progr. Physics 8, 231 (1941).

    Google Scholar 

  9. Peacock, T.: J. chem. Soc. 1959, 3241.

  10. Pukanic, G. W., D. R. Forshey, J. D. Wegener, and J. B. Greenshields: Theoret. chim. Acta (Berl.) 9, 38 (1967); 9, 288 (1968); 10, 240 (1968).

    Google Scholar 

  11. Bloor, J. E., B. R. Gilson, and N. Brearley: Theoret. chim. Acta (Berl.) 8, 35 (1967).

    Google Scholar 

  12. Fischer-Hjalmars, I.: Arkiv. Fysik 21, 123 (1962).

    Google Scholar 

  13. Beveridge, D. L., and H. H. Jaffé: J. Amer. chem. Soc. 87, 5340 (1965).

    Google Scholar 

  14. Flurry, R. L., and J. J. Bell: J. Amer. chem. Soc. 89, 525 (1967).

    Google Scholar 

  15. Koutecky, J., P. Hochman, and J. Michl: J. chem. Physics 40, 2439 (1964).

    Google Scholar 

  16. Nakajima, T., and S. Katagiri: Molecular Physics 7, 149 (1964).

    Google Scholar 

  17. Hoyland, J. R., and L. Goodman: J. chem. Physics 36, 12 (1962).

    Google Scholar 

  18. Skancke, P. N.: Acta chem. Scand. 18, 1671 (1964).

    Google Scholar 

  19. —: Acta chem. Scand. 19, 401 (1965).

    Google Scholar 

  20. Julg, A., and P. François: Theoret. chim. Acta (Berl.) 7, 249 (1967).

    Google Scholar 

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Author notes

  1. John R. Yandle

    Present address: Department of Computer Services, The University, Birmingham, England

Authors and Affiliations

  1. Department of Chemistry, University College, Cardiff, Wales

    Keith D. Warren

  2. School of Chemistry, The University, Bristol, England

    John R. Yandle

Authors
  1. Keith D. Warren
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  2. John R. Yandle
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Warren, K.D., Yandle, J.R. SCF-π-electron calculations using orthogonalised atomic orbitals. Theoret. Chim. Acta 12, 279–292 (1968). https://doi.org/10.1007/BF00527544

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  • DOI: https://doi.org/10.1007/BF00527544

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