Mechanism of the C[sub 2]H[sub 5]+O[sub 2] reaction

Ignatyev, Igor S.; Yaoming Xie; Allen, Wesley D.; Schaefer III, Henry F.
July 1997
Journal of Chemical Physics;7/1/1997, Vol. 107 Issue 1, p141
Academic Journal
Examines the geometries, energies and vibrational frequencies of the reactants, transition states, intermediates and products of the reaction of ethyl radical with the oxygen molecule. Use of the density functional theory (DFT) to make the examination; Differences of theoretical predictions obtained from the methods.


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