Collins, Michael A.; Petrie, Simon; Chalk, Andrew J.; Radom, Leo
Ab initiopotential 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.
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