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

Jong Ho Park, Hohjai Lee, Jong Ho Choi

    Research output: Contribution to journalArticlepeer-review

    32 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)8966-8978
    Number of pages13
    JournalJournal of Chemical Physics
    Volume119
    Issue number17
    DOIs
    Publication statusPublished - 2003 Nov 1

    ASJC Scopus subject areas

    • General Physics and Astronomy
    • Physical and Theoretical Chemistry

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