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\begin{document}

\title{PREDICTION OF THE PRODUCT CHANNELS IN THE REACTION OF THE METHYL RADICAL WITH FULMINIC ACID}



\author[1]{Hue Minh Thi  Nguyen}%
\author[2]{Nghia Nguyen}%
\affil[1]{Hanoi National University of Education}%
\affil[2]{Hanoi University of Science and Technology}%


\vspace{-1em}



  
  \date{May 25, 2024}


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\begin{abstract}
The reaction of CH3 + HCNO was theoretically studied by both density
functional theory and molecular orbital calculations and analyzed by
quantum statistical methods. The potential energy surface was
constructed at the UCCSD(T)//B3LYP/6-311++G(3df,2p) + ZPE level. Four
entrance channels are opened relating to the interaction of the CH3
radical with each of the four atoms of the HCNO molecule, giving rise to
eighteen different product sets. The predicted geometries and heats of
reaction are in good agreement with available experimental data. The
major pathways involve addition of CH3 to the C atom of HCNO with a
small energy barrier of \textasciitilde{}4 kcal/mol forming both Z and
E-HC(CH3)NO (IS1 / IS1b) intermediates lying 45 or 44 kcal/mol,
respectively, below the reactants. The nascent intermediates can
collisionally be deactivated and subsequently decompose into H + CH3CNO,
or isomerize prior to decomposition giving other products. Kinetics
calculations covering the temperature range of 400 -- 2500 K, under
pressures of 7.6 \selectlanguage{ngerman}× 10-1 - 7.6 × 105 Torr for N2, He, and Ar as the third
bodies show that at 760 Torr N2, the adducts including both IS1 and IS1b
are the major products at temperature below 600 K, while H + CH3CNO and
CNO + CH4 are the major products at T \selectlanguage{english}[?] 1500 K. The total high-pressure
rate coefficient can well be expressed by the following 3-parameter
equation: k(T) = 7.75 x 10-16~ T1.69 exp (-1480 K/T) cm3 molecule-1 s-1.%
\end{abstract}\selectlanguage{ngerman}%



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\textbf{Hosted file}

\verb`Paper_CH3-HCNO.doc`  available at \url{https://authorea.com/users/285384/articles/408933-prediction-of-the-product-channels-in-the-reaction-of-the-methyl-radical-with-fulminic-acid}

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