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Theoretica chimica acta

, Volume 51, Issue 1, pp 55–64 | Cite as

Study of the semiempirical HAM/3 MO method

  • Delano P. Chong
Original Investigations
  • 27 Downloads

Abstract

The semiempirical HAM/3 molecular orbital method, recently proposed by Åsbrink and coworkers, is studied. The speed and accuracy are confirmed by computations of vertical ionization potentials of some small molecules, sixteen 22-electron molecules, and the carbazole molecule. The negative comments of de Bruijn are examined and found to be partly valid but generally overcritical. Other aspects of HAM/3 are also discussed.

Key words

HAM/3 method 

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References

  1. 1.
    Cederbaum, L. S., Domcke, W.: Advan. Chem. Phys.36, 205 (1977) and Ref. thereinGoogle Scholar
  2. 2.
    Chen, T. T., Smith, W. D., Simons, J.: Chem. Phys. Letters26, 296 (1974)Google Scholar
  3. 3.
    Purvis, G. D., Öhrn, Y.: J. Chem. Phys.60, 4063 (1974)Google Scholar
  4. 4.
    Chong, D. P., Herring, F. G., McWilliams, D.: J. Chem. Phys.61, 78 (1974)Google Scholar
  5. 5.
    Meyer, W.: Intern. J. Quantum Chem. Symp.5, 341 (1971)Google Scholar
  6. 6.
    Schwartz, M. E.: Applications of electron structure theory. Schaefer, H. F., ed. New York: Plenum 1977Google Scholar
  7. 7.
    von Niessen, W., Diercksen, G. H. F., Cederbaum, L. S.: J. Chem. Phys.67, 4124 (1977)Google Scholar
  8. 8.
    Pople, A., Beveridge, D. L.: Approximate molecular orbital theory. New York: McGraw Hill 1970Google Scholar
  9. 9.
    Bigelow, R. W., Johnson, G. E.: J. Chem. Phys.66, 4861 (1977)Google Scholar
  10. 10.
    Åsbrink, L., Fridh, C., Lindholm, E.: Chem. Phys. Letters52, 63 (1977)Google Scholar
  11. 11.
    Åsbrink, L., Fridh, C., Lindholm, E.: Chem. Phys. Letters52, 69 (1977)Google Scholar
  12. 12.
    Åsbrink, L., Fridh, C., Lindholm, E.: Chem. Phys. Letters52, 72 (1977)Google Scholar
  13. 13.
    Åsbrink, L., Fridh, C., Lindholm, E.: Chem. Phys.27, 159 (1978)Google Scholar
  14. 14.
    Fridh, C., Åsbrink, L., Lindholm, E.: Chem. Phys.27, 169 (1978)Google Scholar
  15. 15.
    Åsbrink, L., Fridh, C., Lindholm, E.: Z. Naturforsch.A33, 172 (1978)Google Scholar
  16. 16.
    Åsbrink, L., Fridh, C., Lindholm, E. Intern. J. Quantum Chem., in pressGoogle Scholar
  17. 17.
    de Bruijn, S.: Chem. Phys. Letters52, 76 (1977)Google Scholar
  18. 18.
    Chong, D. P., Herring, F. G., McWilliams, D.: J. Chem. Phys.61, 958 (1974)Google Scholar
  19. 19.
    Chong, D. P., Herring, F. G., McWilliams, D.: Chem. Phys. Letters25, 568 (1974)Google Scholar
  20. 20.
    Chong, D. P., Herring, F. G., McWilliams, D.: J. Chem. Phys.61, 3567 (1974)Google Scholar
  21. 21.
    Chong, D. P., Herring, F. G., McWilliams, D.: J. Electron Spectry.7, 429 (1975)Google Scholar
  22. 22.
    Chong, D. P., Herring, F. G., McWilliams, D.: J. Electron Spectry.7, 445 (1975)Google Scholar
  23. 23.
    Chong, D. P., Takahat, Y.: Intern. J. Quantum Chem.12, 549 (1977)Google Scholar
  24. 24.
    Chong, D. P.: “Calculation of Vertical Ionization Potentials of Ketene by Perturbation Corrections to Koopmans' Theorem”, Theoret. Chim. Acta (Berl.), in pressGoogle Scholar
  25. 25.
    Potts, A. W., Price, W. C.: Proc. Roy. Soc. (London)A326, 181 (1972)Google Scholar
  26. 26.
    Brundle, C. R., Robin, M. B., Kuebler, N. A., Basch, H.: J. Am. Chem. Soc.94, 1451 (1972)Google Scholar
  27. 27.
    Cornford, A. B., Frost, D. C., Herring, F. G., McDowell, C. A.: J. Chem. Phys.55, 2820 (1971)Google Scholar
  28. 28.
    Turner, D. W., Baker, C., Baker, A. D., Brundle, C. R.: Molecular photoelectron spectroscopy. New York: Wiley-Interscience 1970Google Scholar
  29. 29.
    Berkowitz, J., Dehmer, J. L., Appelman, E. H.: Chem. Phys. Letters19, 334 (1973)Google Scholar
  30. 30.
    Cornford, A. B., Frost, D. C., McDowell, C. A., Ragle, J. L., Stenhouse, I. A.: J. Chem. Phys.54, 2651 (1971)Google Scholar
  31. 31.
    Berkowitz, J.: Chem. Phys. Letters11, 21 (1971)Google Scholar
  32. 32.
    Dyke, J. M., Golob, L., Jonathan, N., Morris, A., Okuda, M.: J. Chem. Soc. Faraday Trans. II,70, 1828 (1974)Google Scholar
  33. 33.
    Fridh, C., Åsbrink, L.: J. Electron Spectry.7, 119 (1975)Google Scholar
  34. 34.
    Hall, D., Maier, J. P., Rosmus, P.: Chem. Phys.24, 373 (1977)Google Scholar
  35. 35.
    Hellwege, K.-H.: Landolt-Börnstein numerical data and functional relationships in science and technology, New Series, Group II, Vol. 7. Berlin: Springer-Verlag 1976Google Scholar
  36. 36.
    England, W. B., Rosenberg, B. J., Wahl, A. C.: J. Chem. Phys.65, 2201 (1976)Google Scholar
  37. 37.
    McLean, A. D., Yoshimine, M.: Tables of linear molecular wave functions. IBM J. Res. Dev. Suppl. 12 (1968)Google Scholar
  38. 38.
    Bieri, G.: Chem. Phys. Letters46, 107 (1977)Google Scholar
  39. 39.
    Haink, H. J., Heilbronner, E., Hornung, V., Kloster-Jensen, E.: Helv. Chim. Acta53, 1073 (1970)Google Scholar
  40. 40.
    Brundle, C. R., Turner, D. W.: Intern. J. Mass Spectry. Ion Phys.2, 195 (1969)Google Scholar
  41. 41.
    Bastide, J., Maier, J. P.: Chem. Phys.12, 177 (1976)Google Scholar
  42. 42.
    Eland, J. H. D.: Phil. Trans. Roy. Soc. LondonA268, 87 (1970)Google Scholar
  43. 43.
    Cradock, S., Edsworth, E. A. V., Murdoch, J. D.: J. Chem. Soc. Faraday Trans. II.68, 86 (1972)Google Scholar
  44. 44.
    Lee, T. H., Colton, R. J., White, M. G., Rabalais, J. W.: J. Am. Chem. Soc.97, 4845 (1975)Google Scholar
  45. 45.
    Cvitaš, T., Klasinc, L.: J. Chem. Soc. Faraday Trans. II72, 1240 (1976)Google Scholar
  46. 46.
    Stafast, H., Bock, H.: Chem. Ber.107, 1882 (1974)Google Scholar
  47. 47.
    Frost, D. C., Herring, F. G., McDowell, C. A., Stenhouse, I. A.: Chem. Phys. Letters4, 533 (1970)Google Scholar
  48. 48.
    Lake, R. F., Thompson, H. W.: Spect. Acta27A, 783 (1971)Google Scholar
  49. 49.
    van Piggelen, H. U., Worrell, C.: Spect. Letters10, 79 (1977)Google Scholar
  50. 50.
    Robin, M. B., Brundle, C. R., Kuebler, N. A., Ellison, G. B., Wiberg, K. B.: J. Chem. Phys.57, 1758 (1972)Google Scholar
  51. 51.
    Thomas, R. K., Thompson, H.: Proc. Roy. Soc. LondonA339, 29 (1974)Google Scholar
  52. 52.
    Haink, H. J., Adams, J. E., Huber, J. R.: Ber. Bunsenges, Phys. Chem.78, 436 (1974)Google Scholar
  53. 53.
    Liberman, D. A., Batra, I. P.: J. Chem. Phys.59, 3723 (1973)Google Scholar
  54. 54.
    Batra, I. P., Bagus, P. S., Clementi, E., Seki, H.: Theoret. Chim. Acta (Berl.)32, 279 (1974)Google Scholar
  55. 55.
    Nitzsche, L. E., Chabalowski, C., Christoffersen, R. E.: J. Am. Chem. Soc.98, 4794 (1976)Google Scholar
  56. 56.
    Åsbrink, L., Fridh, C., Lindholm, E.: “HAM/3, a semiempirical MO theory IV. Self-repulsion and correlation”, to be publishedGoogle Scholar

Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Delano P. Chong
    • 1
  1. 1.Department of ChemistryUniversity of British ColumbiaVancouverCanada

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