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

Collins, Michael A.; Petrie, Simon; Chalk, Andrew; 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.

CollectionsANU Research Publications
Date published: 2000-04-15
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.481235


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