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On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study

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Published copy (DOI)

Author(s)

  • Johan A. Schmidt
  • Mildrid Kyte
  • Freja F. Østerstrøm
  • Lars M.T. Joelsson
  • Hasse C. Knap
  • Solvejg Jørgensen
  • Ole John Nielsen
  • Tatsuhiro Murakami
  • Matthew S. Johnson

Department/unit(s)

Publication details

JournalChemical Physics Letters
DateAccepted/In press - 2 Mar 2017
DateE-pub ahead of print - 6 Mar 2017
DatePublished (current) - May 2017
Volume675
Number of pages7
Pages (from-to)111-117
Early online date6/03/17
Original languageEnglish

Abstract

The OCS + OH reaction occurs either via adduct formation or direct S-abstraction. We investigate OH-oxidation of OCS using quantum chemical methods and find that the OC(OH)S adduct reacts rapidly with O2 forming SOOH + CO2. SOOH rapidly dissociates under atmospheric conditions regenerating OH. We interpret earlier experimental results based on monitoring OH-loss, and find that OH-regeneration in presence of O2 may explain the insensitivity of the reaction rate to pressure and O2. We calculate a rate constant of 3.52×10-16 cm3 s−1 at 10 Torr increasing to 7.20×10-16 cm3 s−1 at 700 Torr. In addition we present a new experimental determination of the OCS + OH rate constant of (5.3±3.6)×10-15 cm3 s−1 at 296  and 700 Torr using relative-rate technique.

    Research areas

  • Computational chemistry, Kinetics, OCS, OH, Relative rate, SOOH

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