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@ARTICLE{Vereecken:838699,
      author       = {Vereecken, L. and Nguyen, H. M. T.},
      title        = {{T}heoretical {S}tudy of the {R}eaction of {C}arbonyl
                      {O}xide with {N}itrogen {D}ioxide: {CH} 2 {OO} + {NO} 2},
      journal      = {International journal of chemical kinetics},
      volume       = {49},
      number       = {10},
      issn         = {0538-8066},
      address      = {New York, NY},
      publisher    = {Wiley},
      reportid     = {FZJ-2017-07260},
      pages        = {752 - 760},
      year         = {2017},
      abstract     = {The reaction mechanism of the reaction of the Criegee
                      intermediate CH2OO with NO2 was investigated using quantum
                      chemical and theoretical kinetic methodologies. The reaction
                      shows a rich chemistry, though the number of channels that
                      effectively contribute at room temperature is limited. The
                      theoretical characterization of the entrance transition
                      states was hampered by strongly multireference wave
                      functions. The predicted rate coefficient k(298 K) = 4.4 ×
                      10−12 cm3 molecule−1 s−1 thus carries a large
                      uncertainty, but is in agreement with literature data. We
                      find that the CH2OO + NO2 reaction reacts by adduct
                      formation, near-exclusively forming nitro-peroxy radicals,
                      •OOCH2NO2. These will react as other alkylperoxy radicals
                      in the atmosphere, ultimately generating CH2O and
                      regenerating NO2 in most reaction conditions. The product
                      predictions contrast with earlier experimental work showing
                      NO3 formation, but support other observations of adduct
                      products.},
      cin          = {IEK-8},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {243 - Tropospheric trace substances and their
                      transformation processes (POF3-243)},
      pid          = {G:(DE-HGF)POF3-243},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000409282500004},
      doi          = {10.1002/kin.21112},
      url          = {https://juser.fz-juelich.de/record/838699},
}