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Theoretical Chemistry Accounts

, Volume 123, Issue 3–4, pp 249–256 | Cite as

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

  • Sergio Rampino
  • Dimitris Skouteris
  • Antonio Laganà
Regular Article

Abstract

The detailed quantum probabilities of the O + O2 reactive system have been computed at zero total angular momentum using the time-independent quantum program ABC thanks to the restructuring of the code and its implementation on the EGEE production Grid. Their main features are discussed and out of them J-shifting thermal rate coefficients have been computed to compare with the experiment and quasiclassical trajectory results over a wide range of temperatures.

Keywords

Oxygen gas phase exchange reaction Relaxed potential surfaces Atom diatom reactive scattering Quantum rate coefficient 

Notes

Acknowledgments

Partial financial support from EGEE III, ESA-ESTEC (Contract 21790/08/NL/HE), COST (D37 Gridchem), ARPA Umbria and Selerant srl is acknowledged.

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Sergio Rampino
    • 1
  • Dimitris Skouteris
    • 2
  • Antonio Laganà
    • 1
  1. 1.Dipartimento di ChimicaUniversità di PerugiaPerugiaItaly
  2. 2.Dipartimento di Matematica e InformaticaUniversità di PerugiaPerugiaItaly

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