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@ARTICLE{Nguyen:842442,
      author       = {Nguyen, Hue M. T. and Nguyen, Trong N. and Vereecken, Luc},
      title        = {{M}echanism and kinetics for the reaction of fulminic acid,
                      {HCNO}, with an amino radical, {NH} 2},
      journal      = {Combustion and flame},
      volume       = {190},
      issn         = {0010-2180},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2018-00678},
      pages        = {317 - 326},
      year         = {2018},
      abstract     = {The reaction of fulminic acid, HCNO, with NH2 radicals was
                      studied using quantum chemical and theoretical kinetic
                      methodologies. B3LYP/6-311++G(3df,2p) calculations combined
                      with CCSD(T) energy calculations at the basis set limit
                      reveal a complex potential energy surface, where only two
                      entrance channels contribute significantly to the product
                      formation. Transition state theory and RRKM master equation
                      calculations find a rate coefficient ranging from
                      7.2 × 10-12 cm3 molecule−1 s−1 at room
                      temperature, to > 1 × 10−10 cm3 molecule−1
                      s−1 at 3000 K. Despite a reduced efficiency in product
                      formation due to fast redissociation of the adducts to the
                      reactants at high temperatures, the title reaction can thus
                      be an efficient sink for HCNO at combustion temperatures in
                      nitrogen-rich environments. At 1 bar and below,
                      H2NCO + NO is the dominant product, with H2NCN + OH
                      and HCN + NHOH contributing weakly. This work presents
                      rate coefficients and product distributions for the
                      temperature range 300–3000 K, and pressure range of
                      10−3–103 bar; a brute-force error analysis examines
                      the expected uncertainty interval for these predictions.},
      cin          = {IEK-8},
      ddc          = {620},
      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:000429081900028},
      doi          = {10.1016/j.combustflame.2017.11.028},
      url          = {https://juser.fz-juelich.de/record/842442},
}