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Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC⁺ and H₂O+HOC⁺ and analogous deuterated reactions

Collins, Michael A.; Radom, Leo


Classical simulations of the reactions of HF and H₂O with HOC⁺ have been carried out on interpolatedab initiopotential energy surfaces. Rearrangement (X+HOC⁺→OCH⁺+X), abstraction (X+HOC⁺→XH⁺+OC), (X=HF or H₂O), exchange (e.g., DY+HOC⁺→HY+DOC⁺), and exchange-rearrangement (e.g., DY+HOC⁺→OCD⁺+YH) (Y=F or HO or DO) reactions are observed. However, the abstraction reaction is dominant for both the HF+HOC⁺ and H₂O+HOC⁺ systems.

CollectionsANU Research Publications
Date published: 2003-04-08
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1559480


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