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Communication: Highly Accurate Ozone Formation Potential and Implications for Kinetics
Journal of Chemical Physics
  • Richard Dawes, Missouri University of Science and Technology
  • Phalgun Lolur
  • Jianyi Ma
  • Hua Guo
Abstract

Atmospheric ozone is formed by the O + O2 exchange reaction followed by collisional stabilization of the O3* intermediate. The dynamics of the O + O2 reaction and to a lesser extent the O 3 stabilization depend sensitively on the underlying potential energy surface, particularly in the asymptotic region. Highly accurate Davidson corrected multi-state multi-reference configuration interaction calculations reported here reveal that the minimal energy path for the formation of O 3 from O + O2 is a monotonically decaying function of the atom-diatom distance and contains no reef feature found in previous ab initio calculations. The absence of a submerged barrier leads to an exchange rate constant with the correct temperature dependence and is in better agreement with experiment, as shown by quantum scattering calculations.

Department(s)
Chemistry
Keywords and Phrases
  • Ab initio calculations,
  • Atmospheric ozone,
  • Collisional stabilization,
  • Davidson,
  • Exchange rates,
  • Exchange reaction,
  • Minimal energy,
  • Multi state,
  • Multireference configuration,
  • Ozone formation,
  • Quantum scattering,
  • Temperature dependence, Atmospheric chemistry,
  • Calculations,
  • Ozone,
  • Quantum chemistry,
  • Rate constants,
  • Stabilization, Reaction kinetics
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2011 American Institute of Physics (AIP), All rights reserved.
Publication Date
8-1-2011
Disciplines
Citation Information
Richard Dawes, Phalgun Lolur, Jianyi Ma and Hua Guo. "Communication: Highly Accurate Ozone Formation Potential and Implications for Kinetics" Journal of Chemical Physics Vol. 135 Iss. 8 (2011) ISSN: 0021-9606
Available at: http://works.bepress.com/richard_dawes/50/