Skip to main content
SpringerLink
Log in

Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions

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

Abstract

Bond charge, point-dipole models are used to derive simple universal relations,K θθ=0.0435 (K11 K 22)1/2 −0.0086 (K +11 K 22), andK θθ = 0.11 (K 11 K 22)1/2 −0.0055 (K 11 +K 22), between the bond stretching force constantsK 11 andK 22 and bond bending force constantK θθ for linear and bent unsymmetrical triatomic molecules respectively. The relations are shown to be approximately valid for a number of molecules. An extension of the models to include charged species (ions) in triatomic molecules is also presented and tested, giving good results.

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. Parr, R. G., Borkman, R. F.: J. Chem. Phys.49, 1055 (1968)

    Google Scholar 

  2. Borkman, R. F., Simons, G., Parr, R. G.: J. Chem. Phys.50, 58 (1969)

    Google Scholar 

  3. Borkman, R. F., Parr, R. G.: J. Chem. Phys.48, 1116 (1968)

    Google Scholar 

  4. Borkman, R. F.: J Chem. Phys.51, 5596 (1969)

    Google Scholar 

  5. Borkman, R. F., Settle, Jr., F. A.: J. Am. Chem. Soc.93, 5640 (1971)

    Google Scholar 

  6. Simons, G.: J. Chem. Phys.56, 4310 (1972)

    Google Scholar 

  7. Ray, N. K., Parr, R. G.: J. Chem. Phys.59, 3934 (1973)

    Google Scholar 

  8. Simons, G., Choc, C. E.: Chem. Phys. Letters25, 413 (1974)

    Google Scholar 

  9. Simons, G., Parr, R. G.: J. Chem. Phys.55, 4197 (1971)

    Google Scholar 

  10. Herzberg, G.: Molecular spectra and molecular structure, Vols. 1 and 2. Princeton, N.J.: Van Nostrand 1945

    Google Scholar 

  11. Jones, L. H.: Inorganic vibrational spectroscopy. New York: Marcel Dekker 1971

    Google Scholar 

  12. Wu, T.: Vibrational spectra and structure of polyatomic molecules. Michigan: J. W. Edwards Inc. 1946

    Google Scholar 

  13. Ismail, Z. K., Hauge, R. H., Margrave, J. L.: J. Chem. Phys.57, 5142 (1972)

    Google Scholar 

  14. Acquista, N., Abramowitz, S.: J. Chem. Phys.51, 2914 (1969)

    Google Scholar 

  15. Andrews, W. L. S., Pimentel, G. C.: J. Chem. Phys.44, 2361 (1966)

    Google Scholar 

  16. Milligan, D. E.: J Chem. Phys.42, 3187 (1965)

    Google Scholar 

  17. Jacox, M. E., Milligan, D. E.: J. Chem. Phys.43, 866 (1965)

    Google Scholar 

  18. Gabes, W., Elst, R.: J. Mol. Struct.21, 1 (1974) and references therein

    Google Scholar 

  19. Maki, A. G., Forners, R.: Spectrochim. Acta23A, 867 (1967)

    Google Scholar 

  20. Nibler, J. W., Pimentel, G.: J. Chem. Phys.47, 710 (1967)

    Google Scholar 

  21. Evans, J. C., Lo, G. Y.-S.: J. Phys. Chem.70, 11 (1966)

    Google Scholar 

  22. Evans, J. C., Lo, G. Y.-S.: J. Phys. Chem.71, 3942 (1967)

    Google Scholar 

  23. Siebert, H.: Anwendungen der Schwingungsspektroskopie in der Anorganischen Chemie. Berlin: Springer Verlag 1966

    Google Scholar 

  24. Ibers, J. A.: J. Chem. Phys.41, 25 (1964)

    Google Scholar 

  25. Forneris, R., Tavares-Forneris, V.: J. Mol. Struct.23, 241 (1974)

    Google Scholar 

  26. Gillespie, R. J., Morton, M. J.: Inorg. Chem.9, 616 (1970)

    Google Scholar 

Download references

Author information

Author notes

  1. José Luis Gázquez

    Present address: Facultad de Quimica, Universidad Nacional Autónoma de México, México 20 D.F.

  2. N. K. Ray

    Present address: Department of Chemistry, University of Delhi, Delhi-7, India

Authors and Affiliations

  1. Department of Chemistry, The Johns Hopkins University, 21218, Baltimore, Maryland, USA

    José Luis Gázquez

  2. Department of Chemistry, University of North Carolina, 27514, Chapel Hill, North Carolina, USA

    N. K. Ray & Robert G. Parr

Authors
  1. José Luis Gázquez
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. N. K. Ray
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Robert G. Parr
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Based on part of a thesis submitted by José L. Gázquez in partial fulfillment of the requirements for the degree of Doctor of Philosophy, The Johns Hopkins University, 1976, and aided by research grants to the Johns Hopkins University and University of North Carolina from the National Institutes of Health and the National Science Foundation.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Gázquez, J.L., Ray, N.K. & Parr, R.G. Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions. Theoret. Chim. Acta 49, 1–11 (1978). https://doi.org/10.1007/BF00552733

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00552733

Key words

Search

Navigation