Ab initio study of the reaction of propionyl (C2H5CO) radical with oxygen (O2).

Abstract

The reaction of propionyl radical with oxygen has been studied using the full coupled cluster theory with the complete basis set. This is the first time to gain a conclusive insight into the reaction mechanism and kinetics for this important reaction in detail. The reaction takes place via a chemical activation mechanism. The barrierless association of… (More)

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Cite this paper

@article{Hou2007AbIS, title={Ab initio study of the reaction of propionyl (C2H5CO) radical with oxygen (O2).}, author={Hua Hou and Baoshan Wang}, journal={The Journal of chemical physics}, year={2007}, volume={127 5}, pages={054306} }