4
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      Ab initio study on the mechanism of the atmospheric reaction OH + O3-->HO2 + O2.

      Read this article at

      ScienceOpenPublisherPubMed
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          The atmospheric reaction (1) OH + O3-->HO2 + O2 was investigated theoretically by using MP2, QCISD, QCISD(T), and CCSD(T) methods with various basis sets. At the highest level of theory, namely, QCISD, the reaction is direct, with only one transition state between reactants and products. However, at the MP2 level, the reaction proceeds through a two-step mechanism and shows two transition states, TS1 and TS2, separated by an intermediate, Int. The different methodologies employed in this paper consistently predict the barrier height of reaction (1) to be within the range 2.16-5.11 kcal mol-1, somewhat higher than the experimental value of 2.0 kcal mol-1.

          Related collections

          Author and article information

          Journal
          Chemphyschem
          Chemphyschem : a European journal of chemical physics and physical chemistry
          Wiley
          1439-4235
          1439-4235
          Aug 18 2003
          : 4
          : 8
          Affiliations
          [1 ] Instituto de Ciencia Molecular, Departamento de Química Física Facultad de Química, Universidad de Valencia c/Dr. Moliner, 50, 46100, Burjasot, Spain.
          Article
          10.1002/cphc.200300654
          12961982
          a22a65ab-7daa-40cc-96b5-346216dc88f7
          History

          Comments

          Comment on this article