Skip to main content
SpringerLink
Log in

Calculation of molecular one-electron properties

A comparative study on FH and H2O

  • Original Investigations
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

A comprehensive analysis of the reliability of computed first- and second-order properties is attempted. The best and most recent experimental and theoretical data available in the literature have been compiled and compared to those obtained using moderately sized and extensive basis sets in calculations at the coupled Hartree-Fock level. It is concluded that prediction of the properties dealt with in this paper is, in general, safe though there are certain problems concerning the description of charge density polarization phenomena.

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

Similar content being viewed by others

References

  1. Thomsen, K., Swanstrøm, P.: Mol. Phys. 26, 735 (1973)

    Google Scholar 

  2. Salez, C., Veillard, A.: Theoret. Chim. Acta (Berl.) 11, 441 (1968)

    Google Scholar 

  3. Van Duijnefeldt, F. B.: IBM J. Res. RJ 945 (1971)

  4. Diercksen, G. H. F., Kraemer, W. P., Roos, B. O.: Theoret. Chim. Acta (Berl.) 36, 249 (1975)

    Google Scholar 

  5. Von Niessen, W., Diercksen, G. H. F., Kraemer, W. P.: Quantum Chemistry: State of the Art. Proceedings of the SCR Atlas Symposium No. 4 (Oxford 1974)

  6. Diercksen, G. H. F., Kraemer, W. P.: MUNICH Molecular Program System, Technical Report (Max-Planck-Institut für Physik und Astrophysik, München), to be published

  7. Thomsen, K., Swanstrøm, P.: Mol. Phys. 26, 751 (1973)

    Google Scholar 

  8. De Leeuw, F. H., Dymanus, A.: J. Mol. Spectry. 48, 427 (1973)

    Google Scholar 

  9. Tessman, J. R., Kahn, A. H., Shockley, W.: Phys. Rev. 92, 890 (1953)

    Google Scholar 

  10. Kolker, H. J., Karplus, M.: J. Chem. Phys. 39, 2011 (1963)

    Google Scholar 

  11. Ransil, B. J.: Rev. Mod. Phys. 32, 245 (1960)

    Google Scholar 

  12. Sadlej, A. J., Jaszuński, M.: Mol. Phys. 22, 761 (1971)

    Google Scholar 

  13. Stevens, R. H., Lipscomb, W. N.: J. Chem. Phys. 41, 184 (1964)

    Google Scholar 

  14. Epstein, I. R.: J. Chem. Phys. 53, 1881 (1970)

    Google Scholar 

  15. Oddershede, J., Jørgensen, P., Beebe, N. H. F.: J. Chem. Phys. 63, 2996 (1975)

    Google Scholar 

  16. Bender, C. F., Davidson, E. R.: J. Chem. Phys. 49, 4989 (1968)

    Google Scholar 

  17. Cade, P. E., Huo, W. H.: J. Chem. Phys. 47, 614 (1967)

    Google Scholar 

  18. Muenter, J. S., Klemperer, W.: J. Chem. Phys. 52, 6033 (1970)

    Google Scholar 

  19. Ehrlich, P.: Z. Anorg. Allgem. Chem. 249, 219 (1942)

    Google Scholar 

  20. Karplus, M., Kolker, H. J.: J. Chem. Phys. 38, 1263 (1963)

    Google Scholar 

  21. Okniński, A., Sadlej, A. J.: Acta Phys. Polon. A48 (3) (1975)

  22. Sadlej, A. J., Raynes, W. T.: Chem. Phys. 7, 383 (1975)

    Google Scholar 

  23. Noble, P. N., Kortzeborn, R. N.: J. Chem. Phys. 52, 5375 (1970)

    Google Scholar 

  24. Chan, S., Das, T. P.: J. Chem. Phys. 37, 1527 (1962)

    Google Scholar 

  25. Epstein, S. T.: J. Chem. Phys. 42, 2897 (1965)

    Google Scholar 

  26. Hindermann, D. K., Cornwell, C. D.: J. Chem. Phys. 48, 4148 (1968)

    Google Scholar 

  27. Kolker, H. J., Karplus, M.: J. Chem. Phys. 41, 1259 (1964)

    Google Scholar 

  28. Ditchfield, R.: J. Chem. Phys. 56, 5688 (1972)

    Google Scholar 

  29. Ditchfield, R.: Mol. Phys. 27, 789 (1974)

    Google Scholar 

  30. Pople, J. A., Schneider, W. G., Bernstein, H. J.: High resolution nuclear magnetic resonance. New York: McGraw-Hill 1959

    Google Scholar 

  31. Neumann, D., Moskowitz, J. W.: J. Chem. Phys. 49, 2056 (1968)

    Google Scholar 

  32. Clough, S. A., Beers, Y., Klein, G. P., Rothman, L. S.: J. Chem. Phys. 59, 2254 (1973)

    Google Scholar 

  33. Verhoeven, J., Dymanus, A.: J. Chem. Phys. 52, 3222 (1970)

    Google Scholar 

  34. Eisenberg, D., Kauzmann, W.: The structure and properties of water. Oxford: University Press 1969

    Google Scholar 

  35. Liebmann, S. P., Moskowitz, J. W.: J. Chem. Phys. 54, 3622 (1971)

    Google Scholar 

  36. Arrighini, G. P., Guidotti, G., Salvetti, O.: J. Chem. Phys. 52, 1037 (1970)

    Google Scholar 

  37. Jaszuński, M., Okniński, A., Sadlej, A. J.: Acta Phys. Polon. A41, 595 (1972)

    Google Scholar 

  38. Taft, H., Dailey, B. P.: J. Chem. Phys. 51, 1002 (1969)

    Google Scholar 

  39. Jaszuński, M., Sadlej, A. J.: Theoret. Chim. Acta (Berl.) 27, 135 (1972)

    Google Scholar 

  40. Raynes, W. T., Davies, A. M., Cook, D. B.: Mol. Phys. 21, 123 (1971)

    Google Scholar 

  41. Arrighini, G. P., Maestro, M., Moccia, R.: J. Chem. Phys. 52, 6411 (1970)

    Google Scholar 

  42. Arrighini, G. P., Maestro, M., Moccia, R.: Chem. Phys. Letters 7, 351 (1970)

    Google Scholar 

  43. Perkins, A. J.: J. Chem. Phys. 68, 654 (1969)

    Google Scholar 

  44. Werner, H.-J., Meyer, W.: Mol. Phys. 31, 855 (1976)

    Google Scholar 

  45. Rosenberg, B. J., Shavitt, I.: J. Chem. Phys. 63, 2162 (1975)

    Google Scholar 

  46. Green, S.: J. Chem. Phys. 54, 827 (1971)

    Google Scholar 

Download references

Author information

Author notes

  1. Peter Swanstrøm

    Present address: Department of Chemistry, University of Aarhus, DK-8000, Aarhus C, Denmark

Authors and Affiliations

  1. Max-Planck-Institut für Physik und Astrophysik, Föhringer Ring 6, D-8, München 40, Federal Republic of Germany

    Peter Swanstrøm, Wolfgang P. Kraemer & Geerd H. F. Diercksen

Authors
  1. Peter Swanstrøm
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Wolfgang P. Kraemer
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Geerd H. F. Diercksen
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Swanstrøm, P., Kraemer, W.P. & Diercksen, G.H.F. Calculation of molecular one-electron properties. Theoret. Chim. Acta 44, 109–127 (1977). https://doi.org/10.1007/BF00549095

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00549095

Key words

Search

Navigation