Reactions of Ethynyloxy Radical with Hydroperoxyl Radical: Bridging Theoretical Reaction Dynamics and Chemical Modeling of Combustion
Junjiang Guo,
Ningxin Tan,
Lijun Chen
et al.
Abstract:A detailed and accurate combustion reaction mechanism is crucial for understanding the nature of fuel combustion. In this work, a theoretical study of reaction HCCO+HO2 using M06‐2X/6‐311++G(d,p) for geometry optimization and combined methods based on spin‐unrestricted CCSD(T)/CBS level of theory with basis set extrapolation from MP2/aug‐cc‐pVnZ (n=T and Q) for energy calculations were performed. The temperature‐ and pressure‐dependent rate coefficients at 300–2000 K and 0.01–100 atm, suitable for combustion c… Show more
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