Hydrocarbon combustion is known to be a very complex process. This work includes an extensive ab initio computational study of the reaction of O(3P) with various alkenes and alkynes in order to investigate the formation of a key intermediate in the combustion process, the formyl radical (HCO). In particular, the focus of this study is on the first steps in the reaction and elucidation of the entrance barrier. The product channels and mechanisms of the hydrocarbons acetylene, ethylene, propene, and propyne reacting with O(3P) have been investigated computationally at various levels of theory, including DFT-B3LYP, MP2, CCSD(T), CASSCF, and MRCI.

Computational studies of the reaction of oxygen atom with alkenes and alkynes

246th National Meeting (2013)

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