Theoretica chimica acta

, Volume 66, Issue 5, pp 295–310 | Cite as

Interaction energy calculation scheme employing one-electron hamiltonian approximation for the evaluation of short-range interactions

  • Vladimir A. Zubkov


A semiempirical scheme for the calculation of intermolecular energy is presented. A distinctive feature of the scheme is the employment of the one-electron Hamiltonian approximation in EHT parametrization for the calculation of exchange repulsion and charge transfer energies. Electrostatic, induction and dispersion components are calculated according to known approximate formulas containing point multipole moments and bond polarizabilities. The proposed scheme is applied to the calculation of binding energies and equilibrium geometries of various molecular dimers.

Key words

Intermolecular interactions semiempirical methods calculations of molecular dimers 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Claverie, P., in: Intermolecular interactions from diatomic to biopolymers, p. 69, B. Pullman, Ed. New York: Wiley 1978Google Scholar
  2. 2.
    Hobza, P., Zahradnik, K.: Weak intermolecular interactions in chemistry and biology. Prague: Academia 1980Google Scholar
  3. 3.
    Rein, R., in: Intermolecular interactions from diatomic to biopolymers, p. 307, Pullman, B., Ed. New York: Wiley 1978Google Scholar
  4. 4.
    Havlas, Z., Hobza, P., Zahradnik, R.: Collect. Czech. Chem. Commun.43, 1356 (1978)Google Scholar
  5. 5.
    Gresh, N., Claverie, P., Pullman, A.: Intern. J. Quantum Chem., Quantum Chem. Symp.13, 243 (1979)Google Scholar
  6. 6.
    Gresh, N., Claverie, P., Pullman, A.: Intern. J. Quantum Chem.22, 199 (1982)Google Scholar
  7. 7.
    Rein, R., Claverie, P., Pollak, M.: Intern. J. Quantum Chem.2, 129 (1968)Google Scholar
  8. 8.
    Huron, M. J., Claverie, P.: Chem. Phys. Letters4, 429 (1969)Google Scholar
  9. 9.
    Rein, R.: Adv. Quantum Chem.7, 335 (1973)Google Scholar
  10. 10.
    Murrell, J. N., Randic, M., Williams, D. R.: Proc. Roy. Soc. (London)A284, 566 (1965)Google Scholar
  11. 11.
    Sudhindra, B. S.: J. Indian Inst. Sci.59, 143 (1977)Google Scholar
  12. 12.
    Rein, R., Clarke, G. A., Harris, F. E., in: Quantum aspects of heterocyclic compounds in chemistry and biochemistry, p. 86, E. D. Bergman, B. Pullman, Eds. Jerusalem 1970Google Scholar
  13. 13.
    Kołos, W.: Theoret. Chim. Acta (Berl.)51, 219 (1979)Google Scholar
  14. 14.
    LeFevre, R. J. W.: Adv. Phys. Org. Chem.3, 1 (1965)Google Scholar
  15. 15.
    Huiszoon, C., Mulder, F.: Mol. Phys.40, 247 (1980)Google Scholar
  16. 16.
    Murrell, J. N., in: Orbital theories of molecules and solids, p. 311, N. H. March, Ed. Oxford: Clarendon Press 1974Google Scholar
  17. 17.
    Imamura, A.: Mol. Phys.15, 225 (1968)Google Scholar
  18. 18.
    Salem, L.: J. Am. Chem. Soc.90, 543 (1968)Google Scholar
  19. 19.
    Cusachs, L. C., Trus, B. L., Carrol, D. G., McGlynn, S. P.: Intern. J. Quantum Chem.: Quantum Chem. Symp.1, 423 (1967)Google Scholar
  20. 20.
    Kołos, S.: Theoret. Chim. Acta (Berl.)54, 187 (1980)Google Scholar
  21. 21.
    Boys, S. F., Bernardi, F.: Mol. Phys.19, 553 (1970)Google Scholar
  22. 22.
    Bolis, G., Clementi, E., Wertz, D. H., Scheraga, H. A., Tosi, C.: J. Amer. Chem. Soc.105, 355 (1983)Google Scholar
  23. 23.
    Zubkov, V. A., Milevskaya, I. S.: Vysokomolek. Soedin.A25, 279 (1983) (in Russian)Google Scholar
  24. 24.
    Baklagina, Yu. G., Milevskaya, I. S., Ephanova, N. V., Sidorovich, A. V., Zubkov, V. A.: Vysokomolek. Soedin.A18, 1235 (1976) (in Russian)Google Scholar
  25. 25.
    Basilevsky, M. V., Weinberg, N. N., Zhulin, V. M.: Theoret. Chim. Acta (Berl.)59, 373 (1981)Google Scholar
  26. 26.
    Brigleb, G., Czekalla, J., Reuss, G. Z.: Physik. Chem.30, 334 (1961)Google Scholar
  27. 27.
    Lathan, W. A., Pack, G. R., Morokuma, K.: J. Am. Chem. Soc.97, 6624 (1975)Google Scholar
  28. 28.
    Pack, G. R., Loew, G. H., Yamabe, S., Morokuma, K.: Intern. J. Quantum Chem.: Quantum Biol. Symp.5, 417 (1978)Google Scholar
  29. 29.
    Lathan, W. A., Morokuma, K.: J. Am. Chem. Soc.97, 3615 (1980)Google Scholar
  30. 30.
    Umeyama, H., Morokuma, K.: J. Am. Chem. Soc.99, 1316 (1977)Google Scholar
  31. 31.
    Cox, E. G., Cruickshank, D. W., Smith, J. A.: Proc. Roy. Soc.A247, 1 (1958)Google Scholar
  32. 32.
    Banerjee, K., Salem, L.: Mol. Phys.11, 405 (1966)Google Scholar
  33. 33.
    Gamba, Z., Bonadeo, H.: J. Chem. Phys.75, 5059 (1981)Google Scholar
  34. 34.
    Kolegov, B. I., Zubkov, V. A., Birshtein, T. M.: Zh. Strukt. Khim.21, No. 6, 43 (1980) (in Russian)Google Scholar
  35. 35.
    Caillet, J., Claverie, P.: Acta Crystallogr.A31, 448 (1975)Google Scholar
  36. 36.
    Fraga, S.: J. Comput. Chem.3, 329 (1982)Google Scholar
  37. 37.
    Wasiutinsky, T., Van der Avoird, A., Berns, R. M.: J. Chem. Phys.69, 4288 (1978)Google Scholar
  38. 38.
    Jeziorski, B., van Hemert, M.: Mol. Phys.31, 713 (1976)Google Scholar
  39. 39.
    Diercksen, G. H. F., Kraemer, W. P., Roos, B. O.: Theoret. Chim. Acta (Berl.)36, 249 (1975)Google Scholar
  40. 40.
    Popkie, H., Kistenmacher, H., Clementi, E.: J. Chem. Phys.59, 1325 (1973)Google Scholar
  41. 41.
    Smit, P. H., Derissen, J. L., van Duijneveldt, F. B.: J. Chem. Phys.67, 274 (1977)Google Scholar
  42. 42.
    Smit, P. H., Derissen, J. L., van Duijneveldt, F. B.: Mol. Phys.37, 501 (1979)Google Scholar
  43. 43.
    Mulder, F., Van der Avoird, A., Womer, P. E. S.: Mol. Phys.38, 577 (1979)Google Scholar
  44. 44.
    Rein, R., Shibata, M., in: Intermolecular forces, p. 49, B. Pullman, Ed. Dordrecht: Reidel 1981Google Scholar
  45. 45.
    Zunger, A.: Mol. Phys.28, 713 (1974)Google Scholar
  46. 46.
    Hathaway, K. B., Krumhansl, J. A.: J. Chem. Phys.63, 4308 (1975)Google Scholar
  47. 47.
    Zubkov, V. A., Kolegov, B. I., Birshtein, T. M.: Uspekhy Khim.52, 1057 (1983) (in Russian)Google Scholar
  48. 48.
    Zubkov, V. A., Koton, M. M., Kudryavtzev, V. V.: Europ. Polymer Journ.20, 361 (1984)Google Scholar
  49. 49.
    Blyholder, G., Coulson, C. A.: Theoret. Chim. Acta (Berl.)10, 316 (1968)Google Scholar

Copyright information

© Springer-Verlag 1984

Authors and Affiliations

  • Vladimir A. Zubkov
    • 1
  1. 1.Institute of Macromolecular Compounds of the Academy of Sciences of the USSRLeningradUSSR

Personalised recommendations