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- W2023842851 abstract "Mechanisms and kinetics of the NCCO + O2 reaction have been investigated using the extrapolated full coupled cluster theory with the complete basis set limit (FCC/CBS) and multichannel RRKM theory. Energetically, the most favorable reaction route involves the barrierless addition of the oxygen atom to one of the carbon atoms of NCCO and the subsequent isomerization-decomposition via the four-center intermediate and transition state, leading to the final products NCO and CO2. At 298 K, the calculated overall rate constant is strongly pressure-dependent, which is in good agreement with the available experimental values. It is predicted that the high-pressure limit rate constants exhibit negative temperature dependence below 350 K. The dominant products are NCO and CO2 at low pressures (ca. <10 Torr) and the NCCO(O2) radical at higher pressures, respectively." @default.
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- W2023842851 date "2008-05-14" @default.
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- W2023842851 title "Theoretical Study on Mechanisms and Kinetics of NCCO + O<sub>2</sub> Reaction" @default.
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- W2023842851 doi "https://doi.org/10.1021/jp800394h" @default.
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