Theoretical and Experimental Chemistry

, Volume 4, Issue 1, pp 25–27 | Cite as

Use of the virial theorem to calculate molecular force constants. Harmonic force constants of the water molecule

  • V. V. Rossikhin
  • V. P. Morozov
  • A. Ya. Tsaune


The quantum mechanical virial theorem is used to calculate the harmonic part of the potential function for the water molecule on the basis of wave functions obtained in the self-consistent field approximation.


Water Molecule Wave Function Potential Function Force Constant Field Approximation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    V. V. Rossikhin, V. P. Morozov, and L. I. Bezzub, TEKh [Theoretical and Experimental Chemistry], 4, 37, 1968.Google Scholar
  2. 2.
    C. C. I. Roothaan, Rev. Mod. Phys., 23, 69, 1951.Google Scholar
  3. 3.
    M. V. Vol'kenstein, M. A. El'yashevich, and B. I. Stepanov, Molecular Vibrations [in Russian], Moscow-Leningrad, GITTL, vol. 1, 1949.Google Scholar
  4. 4.
    V. V. Rossikhin and V. P. Morozov, TEKh [Theoretical and Experimental Chemistry], 2, 528, 1966.Google Scholar
  5. 5.
    T. H. Berlin, J. Chem. Phys., 19, 208, 1951.Google Scholar
  6. 6.
    C. Eckart, Phys. Rev., 47, 552, 1935.Google Scholar
  7. 7.
    E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations [Russian translation], IL, Moscow, 1960.Google Scholar
  8. 8.
    B. L. Crawford and W. H. Fletcher, J. Chem. Phys., 19, 141, 1951.Google Scholar
  9. 9.
    F. O. Ellison and H. Shull, J. Chem. Phys., 23, 2348, 1955Google Scholar
  10. 10.
    D. M. Bishop and M. J. Randič, J. Chem. Phys., 44, 2480, 1966.Google Scholar
  11. 11.
    A. Mikherji and M. J. Karplus, J. Chem. Phys., 38, 44, 1963.Google Scholar
  12. 12.
    W. B. Brown, J. Chem. Phys., 44, 567, 1966.Google Scholar

Copyright information

© The Faraday Press, Inc. 1970

Authors and Affiliations

  • V. V. Rossikhin
    • 1
  • V. P. Morozov
    • 1
  • A. Ya. Tsaune
    • 1
  1. 1.Dnepropetrovsk Chemical Engineering InstituteRussia

Personalised recommendations