Mechanism and Kinetics of the Oxidation of 1,3-Butadien-1-yl (n-C4H5): A Theoretical Study
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Ab initio CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) calculations of the C4H5O2 potential energy surface have been combined with Rice-Ramsperger-Kassel-Marcus Master Equation (RRKM-ME) calculations of temperature- and pressure-dependent rate constants and product branching ratios to...
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