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Journal of Structural Chemistry

, Volume 34, Issue 3, pp 359–362 | Cite as

Molecular ozone-water complex.ab initio calculation with inclusion of electron correlation

  • I. I. Zakharov
  • O. I. Kolbasina
  • T. N. Semenyuk
  • N. F. Tyupalo
  • G. M. Zhidomirov
Article

Abstract

The geometrical and electronic structure of different molecular O3−H2O complexes has been calculated by the ab initio method in the 4–31G (d, p) basis set with inclusion of electron correlation according to the Möller-Plesset fourth-order perturbation theory (MP4). It has been shown that the geometrical structure of the experimentally observed hydrogen-bonded complex is mainly determined by the entropy (rather than energy) effect, and is characterized by an almost free internal rotation of the H2O molecule.

Keywords

Entropy Physical Chemistry Inorganic Chemistry Perturbation Theory Internal Rotation 
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.

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References

  1. 1.
    S. D. Razumovsky and G. E. Zaikov,Ozone and Its Reactions with Organic Compounds [in Russian], Nauka, Moscow (1974).Google Scholar
  2. 2.
    G. Marcelin and P. R. Brooks,J. Am. Chem. Soc.,97, 1710–1715 (1975).Google Scholar
  3. 3.
    R. Atkinson, B. J. Finlayson, and J. N. Pitts,J. Am. Chem. Soc.,95, 7592–7599 (1973).Google Scholar
  4. 4.
    B. J. Finlayson, J. N. Pitts, and R. Atkinson,J. Am. Chem. Soc.,96, 5356–5367 (1974).Google Scholar
  5. 5.
    D. S. Bailey and T. M. Ferrel,J. Am. Chem. Soc.,100, 899–905 (1978).Google Scholar
  6. 6.
    C. W. Gillies, J. Z. Gillies, R. D. Suenram, F. J. Lovas, E. Kraka, and D. Cremer,J. Am. Chem. Soc.,113, 2412–2421 (1991).Google Scholar
  7. 7.
    R. Krichnan, M. J. Frich, and J. A. Pople,J. Chem. Phys.,72, 4244–4245 (1980).Google Scholar
  8. 8.
    I. I. Zakharov, O. I. Kolbasina, T. N. Semenyuk, N. F. Tyupalo, and G. M. Znidomirov,Zh. Struk. Khim.,31, No. 2, 28–32 (1992).Google Scholar
  9. 9.
    L. P. Hammett,Physical Organic Chemistry; Reaction Rates, Equilibria, and Mechanisms, McGraw-Hill, New York (1970).Google Scholar

Copyright information

© Plenum Publishing Corporation 1993

Authors and Affiliations

  • I. I. Zakharov
  • O. I. Kolbasina
  • T. N. Semenyuk
  • N. F. Tyupalo
  • G. M. Zhidomirov

There are no affiliations available

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