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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
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.
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
File Type
© 2011 American Institute of Physics (AIP), All rights reserved.
Publication Date
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
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