Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X+HOC+ and XH++CO (X=Ne, Ar, and Kr)

Michael A. Collins*, Simon Petrie, Andrew J. Chalk, Leo Radom

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    29 Citations (Scopus)

    Abstract

    Ab initio potential energy surfaces have been constructed and used to carry out classical simulations of the reactions of X with HOC+ and of XH+ with CO (X=Ne, Ar, and Kr). The competition between rearrangement, X+HOC+ →OCH++X, and abstraction, X+HOC+-→XH++CO, has been examined, and found to favor abstraction in the cases where both processes are energetically allowed. The reaction of XH+ with CO is found to produce highly vibrationally excited [CHO]+ products.

    Original languageEnglish
    Pages (from-to)6625-6634
    Number of pages10
    JournalJournal of Chemical Physics
    Volume112
    Issue number15
    DOIs
    Publication statusPublished - 15 Apr 2000

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