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000842442 1001_ $$0P:(DE-HGF)0$$aNguyen, Hue M. T.$$b0$$eCorresponding author
000842442 245__ $$aMechanism and kinetics for the reaction of fulminic acid, HCNO, with an amino radical, NH 2
000842442 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2018
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000842442 520__ $$aThe reaction of fulminic acid, HCNO, with NH2 radicals was studied using quantum chemical and theoretical kinetic methodologies. B3LYP/6-311++G(3df,2p) calculations combined with CCSD(T) energy calculations at the basis set limit reveal a complex potential energy surface, where only two entrance channels contribute significantly to the product formation. Transition state theory and RRKM master equation calculations find a rate coefficient ranging from 7.2 × 10-12 cm3 molecule−1 s−1 at room temperature, to > 1 × 10−10 cm3 molecule−1 s−1 at 3000 K. Despite a reduced efficiency in product formation due to fast redissociation of the adducts to the reactants at high temperatures, the title reaction can thus be an efficient sink for HCNO at combustion temperatures in nitrogen-rich environments. At 1 bar and below, H2NCO + NO is the dominant product, with H2NCN + OH and HCN + NHOH contributing weakly. This work presents rate coefficients and product distributions for the temperature range 300–3000 K, and pressure range of 10−3–103 bar; a brute-force error analysis examines the expected uncertainty interval for these predictions.
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000842442 7001_ $$0P:(DE-HGF)0$$aNguyen, Trong N.$$b1
000842442 7001_ $$0P:(DE-Juel1)167140$$aVereecken, Luc$$b2$$ufzj
000842442 773__ $$0PERI:(DE-600)2000795-4$$a10.1016/j.combustflame.2017.11.028$$gVol. 190, p. 317 - 326$$p317 - 326$$tCombustion and flame$$v190$$x0010-2180$$y2018
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000842442 8564_ $$uhttps://juser.fz-juelich.de/record/842442/files/Paper_NH2-HCNO_clean_20Nov2017.pdf$$yPublished on 2017-12-26. Available in OpenAccess from 2019-12-26.
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