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

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.