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@ARTICLE{Vereecken:840312,
      author       = {Vereecken, L. and Novelli, A. and Taraborrelli, D.},
      title        = {{U}nimolecular decay strongly limits the atmospheric impact
                      of {C}riegee intermediates},
      journal      = {Physical chemistry, chemical physics},
      volume       = {47},
      number       = {19},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-07854},
      pages        = {31599--31612},
      year         = {2017},
      abstract     = {Stabilized Criegee intermediates (SCI) are reactive
                      oxygenated species formed in the ozonolysis of hydrocarbons.
                      Their chemistry could influence the oxidative capacity of
                      the atmosphere by affecting the HOx and NOx cycles, or by
                      the formation of low-volatility oxygenates enhancing
                      atmospheric aerosols known to have an important impact on
                      climate. The concentration of SCI in the atmosphere has
                      hitherto not been determined reliably, and very little is
                      known about their speciation. Here we show that the
                      concentration of biogenic SCI is strongly limited by their
                      unimolecular decay, based on extensive theory-based
                      structure–activity relationships (SARs) for the reaction
                      rates for decomposition. Reaction with water vapor, H2O and
                      (H2O)2 molecules, is the second most important loss process;
                      SARs are also proposed for these reactions. For SCI derived
                      from the most common biogenic VOCs, we find that
                      unimolecular decay is responsible for just over half of the
                      loss, with reaction with water vapor the main remaining loss
                      process. Reactions with SO2, NO2, or acids have negligible
                      impact on the atmospheric SCI concentration. The ambient SCI
                      concentrations are further characterized by analysis of
                      field data with speciated hydrocarbon information, and by
                      implementation of the chemistry in a global chemistry model.
                      The results show a highly complex SCI speciation, with an
                      atmospheric peak SCI concentrations below 1 × 105 molecule
                      cm−3, and annual average SCI concentrations less than 7 ×
                      103 molecule cm−3. We find that SCI have only a negligible
                      impact on the global gas phase H2SO4 formation or removal of
                      oxygenates, though some contribution around the equatorial
                      belt, and in select regions, cannot be excluded.},
      cin          = {IEK-8 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-8-20101013 / $I:(DE-82)080012_20140620$},
      pnm          = {243 - Tropospheric trace substances and their
                      transformation processes (POF3-243) / Chemical processes in
                      the troposphere and their impact on climate
                      $(jicg23_20151101)$},
      pid          = {G:(DE-HGF)POF3-243 / $G:(DE-Juel1)jicg23_20151101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29182168},
      UT           = {WOS:000417295800009},
      doi          = {10.1039/C7CP05541B},
      url          = {https://juser.fz-juelich.de/record/840312},
}