% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Newland:909376,
      author       = {Newland, Mike J. and Mouchel-Vallon, Camille and Valorso,
                      Richard and Aumont, Bernard and Vereecken, Luc and Jenkin,
                      Michael E. and Rickard, Andrew R.},
      title        = {{E}stimation of mechanistic parameters in the gas-phase
                      reactions of ozone with alkenes for use in automated
                      mechanism construction},
      journal      = {Atmospheric chemistry and physics},
      volume       = {22},
      number       = {9},
      issn         = {1680-7316},
      address      = {Katlenburg-Lindau},
      publisher    = {EGU},
      reportid     = {FZJ-2022-03164},
      pages        = {6167 - 6195},
      year         = {2022},
      abstract     = {Reaction with ozone is an important atmospheric removal
                      process for alkenes. The ozonolysis reaction produces
                      carbonyls and carbonyl oxides (Criegee intermediates, CI),
                      which can rapidly decompose to yield a range of closed shell
                      and radical products, including OH radicals. Consequently,
                      it is essential to accurately represent the complex
                      chemistry of Criegee intermediates in atmospheric models in
                      order to fully understand the impact of alkene ozonolysis on
                      atmospheric composition. A mechanism construction protocol
                      is presented which is suitable for use in automatic
                      mechanism generation. The protocol defines the critical
                      parameters for describing the chemistry following the
                      initial reaction, namely the primary carbonyl/CI yields from
                      the primary ozonide fragmentation, the amount of
                      stabilisation of the excited CI, the unimolecular
                      decomposition pathways, rates and products of the CI, and
                      the bimolecular rates and products of atmospherically
                      important reactions of the stabilised CI (SCI). This
                      analysis implicitly predicts the yield of OH from the
                      alkene–ozone reaction. A comprehensive database of
                      experimental OH, SCI and carbonyl yields has been collated
                      using reported values in the literature and used to assess
                      the reliability of the protocol. The protocol provides
                      estimates of OH, SCI and carbonyl yields with root mean
                      square errors of 0.13 and 0.12 and 0.14, respectively. Areas
                      where new experimental and theoretical data would improve
                      the protocol and its assessment are identified and
                      discussed},
      cin          = {IEK-8},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {2111 - Air Quality (POF4-211)},
      pid          = {G:(DE-HGF)POF4-2111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000793190500001},
      doi          = {10.5194/acp-22-6167-2022},
      url          = {https://juser.fz-juelich.de/record/909376},
}