% 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{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},
}