A theoretical study of the reaction of O(³P) with an allyl radical C₃H₅

The calculations of the reaction of ground-state atomic oxygen [O( ³P)] with an allyl radical were performed using the density functional method and the complete basis set model. The dynamic and kinetic characteristics of the reaction mechanism were discussed on the basis of the comparison of prior statistical calculations to the nascent internal distributions of the observed OH product. It was found that the barrier height, reaction enthalphy, and the number of intermediates involved along the reaction coordinate are of extreme significance.