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Quasiclassical Trajectory Study of the O(1D) + H2O → 2OH, H + HO2 Reactions

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Reaction and Molecular Dynamics

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 75))

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Abstract

The dynamics of the O(1D) + H2O → OH,H + HO2 reactions has been studied using the quasiclassical trajectory (QCT) method on a pseudotriatomic (O - H - (OH)) analytical representation of the ground potential energy surface (PES), where an OH bond of the H2O molecule has been treated as an atom of 17 a.m.u.. The OH + OH and H + HO2 reaction channels show a very different behaviour, although the H2O2 (hydrogen peroxide) deep minimum plays a very important role in the dynamics (insertion mechanism) of both channels.

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References

  1. J. R. Wiesenfeld, Ace. Chem. Res. 15, 110 (1982).

    Article  CAS  Google Scholar 

  2. P. Warneck, Chemistry of the natural atmosphere (Academic Press, San Diego, 1988).

    Google Scholar 

  3. E. B. Burnett and C. R. Burnett, J. Atmos. Chem. 21, 13 (1995).

    Article  CAS  Google Scholar 

  4. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure 4, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).

    Google Scholar 

  5. G. Herzberg, Molecular Spectra and Molecular Structure 3, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand Reinhold, New York, 1966).

    Google Scholar 

  6. S. Bashkin and J. O. Stoner, Atomic energy levels and Grotrian diagrams 1, hydrogen I-phosphorus XV. (North-Holland, Amsterdam, 1975).

    Google Scholar 

  7. M. Gonzalez, C. Oliva and R. Sayós (to be submitted)

    Google Scholar 

  8. N. Tanaka, M. Takayanagi and I. Hanazaki, Chem. Phys. Lett. 254 40 (1996).

    Article  CAS  Google Scholar 

  9. D. G. Sauder, J. C. Stephenson, D. S. King and M. P. Casassa, J. Chem. Phys. 97, 952 (1992).

    Article  CAS  Google Scholar 

  10. C. B. Cleveland and J. R. Wiesenfeld, J. Chem. Phys. 96 248 (1992).

    Article  CAS  Google Scholar 

  11. K. H. Gericke and F. J. Comes, J. Chem. Phys. 74, 6106 (1981).

    Article  CAS  Google Scholar 

  12. J. E. Butler, L. D. Talley, G. K. Smith and M. C. Lin, J. Chem. Phys. 74, 4501 (1981).

    Article  CAS  Google Scholar 

  13. R. Sayós and M. González, TRIQCT (unpublished program).

    Google Scholar 

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Author information

Authors and Affiliations

  1. Departament de Química Física i Centre de Recerca en Química Teòrica, Universitat de Barcelona, Martí Franqués, 1, 08028, Barcelona, Spain

    Ramon Sayós, Carolina Oliva & Miguel González

Authors
  1. Ramon Sayós
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  2. Carolina Oliva
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  3. Miguel González
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Editor information

Editors and Affiliations

  1. Dipartimento di Chimica, Università di Perugia, Via Elce di Sotto 8, Perugia, Italy

    Antonio Laganà

  2. Departamento de Química, Universidade de Coimbra, Coimbra, 3049, Portugal

    Antonio Riganelli

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© 2000 Springer-Verlag Berlin Heidelberg

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Sayós, R., Oliva, C., González, M. (2000). Quasiclassical Trajectory Study of the O(1D) + H2O → 2OH, H + HO2 Reactions. In: Laganà, A., Riganelli, A. (eds) Reaction and Molecular Dynamics. Lecture Notes in Chemistry, vol 75. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-57051-3_20

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  • DOI: https://doi.org/10.1007/978-3-642-57051-3_20

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-41202-1

  • Online ISBN: 978-3-642-57051-3

  • eBook Packages: Springer Book Archive

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