Skip to main content
SpringerLink
Log in

Computation of hydrocarbons by the PPP method with allowance for iteration correction of the integrals for neighboring atoms

  • Published:
Theoretical and Experimental Chemistry Aims and scope

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Literature cited

  1. R. G. Parr, Quantum Theory of Molecular Electronic Structure, W. A. Benjamin Inc., New York (1964).

    Google Scholar 

  2. M. J. S. Dewar and T. Morita, J. Am. Chem. Soc., 91, 796 (1969).

    Google Scholar 

  3. D. H. Lo and M. A. Whitehead, Canad, J. Chem., 46, 2041 (1968).

    Google Scholar 

  4. P. N. Skancke, Acta Chem. Scand., 18, 1671 (1964).

    Google Scholar 

  5. K. Nishimoto and L. S. Forster, Theoret. Chim. Acta, 3, 407 (1965); 4, 155 (1966).

    Google Scholar 

  6. H. C. Longuet-Higgins and L. Salem, Proc. Roy. Soc., (London), A251, 172 (1959).

    Google Scholar 

  7. R. Miller et al., J. Am. Chem. Soc., 84, 4623 (1962).

    Google Scholar 

  8. N. Yamaguchi et al., Theoret. Chim. Acta, 12, 349 (1968).

    Google Scholar 

  9. G. I. Kagan, I. N. Fundyler, and G. M. Kagan, Theor. i ékeperim. Khim., 2, 589 (1966).

    Google Scholar 

  10. M. Goeppert-Mayer and A. L. Sklar, J. Chem. Phys., 6, 1174 (1936).

    Google Scholar 

  11. H. O. Pritchard and W. A. Skinner, Chem. Rev., 55, 745 (1955).

    Google Scholar 

  12. T. Koopmans, Physica 1, 104 (1933).

    Google Scholar 

  13. J. Fabian, A. Mehlhorn, and G. Tröger, Theoret. Chim. Acta, 9, 140 (1967).

    Google Scholar 

  14. N. Mataga and K. Nishimoto, Z. Physik. Chem., 13, 140 (1957).

    Google Scholar 

  15. R. Pariser and R. G. Parr, J. Chem. Phys., 21, 767 (1953).

    Google Scholar 

  16. H. Kon, Bull. Chem. Soc. Japan, 28, 275 (1955).

    Google Scholar 

  17. W. Hangen and M. Traettenberg, Acta Chem. Scand., 20, 1726 (1966).

    Google Scholar 

  18. J. H. Merz, P. A. Straub, and E. Heilbronner, Chimia, 19, 302 (1965).

    Google Scholar 

  19. T. Nakajima, Bull. Chem. Soc., Japan, 38, 83 (1965).

    Google Scholar 

  20. J. Koutecky, J. Paldus and R. Zahradnik, J. Chem. Phys., 36, 3129 (1962).

    Google Scholar 

  21. B. P. Stoicheff, Canad. J. Phys., 32, 339 (1954).

    Google Scholar 

  22. C. A. Coulson and A. Golebiewski, Proc. Phys. Soc., 78, 1319 (1961).

    Google Scholar 

  23. A. Golebiewski and A. Parczewski, Theoret. Chim. Acta, 7, 171 (1967).

    Google Scholar 

  24. F. Hochmann, Dissertation, Prague (1967).

  25. A. Golebiewski and J. Nowakowski, Acta Phys. Polon., 25, 647 (1964).

    Google Scholar 

  26. J. Koutecky, Modern Quantum Chemistry [Russian translation], Vol. 1, Mir, Moscow (1968), p. 176.

    Google Scholar 

  27. M. J. S. Dewar and G. J. Gleicher, J. Am. Chem. Soc., 87, 685 (1965).

    Google Scholar 

  28. J. E. Bloor, B. R. Gilson and N. Brearley, Theoret, Chim. Acta, 8, 35 (1967).

    Google Scholar 

  29. F. Sondheimer, D. A. Ben-Efraim, and R. Wolovski, J. Am. Chem. Soc., 83, 1675 (1961).

    Google Scholar 

  30. L. S. Forster, Theoret, Chim. Acta, 5, 81 (1966).

    Google Scholar 

  31. P. G. Wilkinson and R. S. Mulliken, J. Chem. Phys., 23, 1895 (1955).

    Google Scholar 

  32. V. J. Hammond, W. C. Price, J. P. Tegan, and A. D. Walsh, Disc. Farad. Soc., 9, 53 (1950).

    Google Scholar 

  33. UV-Atlas Organischer Verbindungen (DMS-Kartei), Weinheim (1966).

  34. J. N. Murrell, The Theory of Electronic Spectra of Organic Molecules, Methuen (1963).

  35. D. E. Mann, J. R. Platt, and H. B. Klevens, J. Chem. Phys., 17, 481 (1949).

    Google Scholar 

  36. J. R. Platt, Systematics of the Electronic Structure of Conjugated Molecules, Wiley (1964).

  37. D. L. Beveridge and H. H. Jaffe, J. Am. Chem. Soc., 87, 5340 (1965).

    Google Scholar 

  38. E. A. Braude et al., J. Chem. Soc., 1947, 1087.

  39. J. Tanaka, J. Chem. Soc. Japan, 75, 320 (1954).

    Google Scholar 

  40. R. M. Hochstrasser and R. D. McAlpine, J. Chem. Phys., 44, 3325 (1966).

    Google Scholar 

  41. J. W. Hilpern, Trans. Farad. Soc., 61, 605 (1965).

    Google Scholar 

  42. G. Favini, A. Gamba, and M. Simonetta, Theoret. Chim. Acta, 13, 175 (1969).

    Google Scholar 

  43. B. Roos and P. N. Skancke, Acta Chem. Scand., 21, 233 (1967).

    Google Scholar 

  44. W. E. Doerling and D. W. Wiley, Tetrahedron, 11, 183 (1960).

    Google Scholar 

  45. D. J. Bertelli, C. Golino, and D. L. Dreyer, J. Am. Chem. Soc., 86, 3329 (1964).

    Google Scholar 

  46. D. J. Bertelli and Ch. Ch. Ong, J. Am. Chem. Soc., 87, 3719 (1965).

    Google Scholar 

  47. P. A. Straub, D. Meuche, and E. Heilbronner, Helv. Chim. Acta, 49, 517 (1966).

    Google Scholar 

  48. A. Pullman, B. Pullman, E. D. Bergmann, G. Berthier, Y. Hirshberg, and Y. Sprinzak, Bull. Soc. Chim. France, 1951, 702.

  49. N. L. Allinger, J. C. Tai, and T. W. Stuart, Theoret. Chim. Acta, 8, 101 (1967).

    Google Scholar 

  50. R. D. Brown, F. R. Burden, and G. R. Williams, Austr. J. Chem., 21, 1939 (1968).

    Google Scholar 

  51. W. E. Doerling, Theoretical Organic Chemistry [Russian translation], IL, Moscow (1963), p. 50.

    Google Scholar 

  52. H. Prinzbach and W. Rosswog, Angew. Chem., 73, 543 (1961).

    Google Scholar 

  53. M. J. S. Dewar and S. D. Worley, J. Chem. Phys., 50, 654 (1969).

    Google Scholar 

  54. W. C. Price and A. D. Walsh, Proc. Roy. Soc., A185, 182 (1946).

    Google Scholar 

  55. B. P. Stoicheff, Current Sci. India, 27, 1 (1958).

    Google Scholar 

  56. K. Kuchitsu, T. Fukujama, and Y. Morino, J. Mol. Structure, 1, 463 (1968).

    Google Scholar 

  57. A. Almenningen, O. Bastiansen, and F. Dyvik, Acta Cryst., 14, 1056 (1961).

    Google Scholar 

  58. O. Bastiansen and J. L. Derissen, Acta Chem. Scand., 20, 1319 (1966).

    Google Scholar 

  59. J. K. Fawcett and J. Trotter, Acta. Cryst., 20, 87 (1966).

    Google Scholar 

  60. J. M. Robertson and J. Woodward, Proc. Roy. Soc., A162, 568 (1937).

    Google Scholar 

  61. D. H. Lo and M. A. Whitehead, Private Communication.

  62. A. Grabowska, J. Mol. Spectroscopy, 20, 96 (1966).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Chemistry Department, Technical University, Dresden, East Germany

    J. Fabian & G. Tröger

Authors
  1. J. Fabian
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. G. Tröger
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol. 7, No. 2, pp. 170–179, March–April, 1971.

The authors are grateful to Prof. R. Maier for his support and constant attention.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Fabian, J., Tröger, G. Computation of hydrocarbons by the PPP method with allowance for iteration correction of the integrals for neighboring atoms. Theor Exp Chem 7, 141–148 (1973). https://doi.org/10.1007/BF00524948

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00524948

Keywords

Search

Navigation