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Ab initio interpolated potential energy surface and classical reaction dynamics for HCO⁺+H, HOC⁺+H, and deuterated analogues

Moyano, Gloria E.; Jones, Seth A.; Collins, Michael A.


Classical simulations of the reactions between HCO⁺/COH⁺ and hydrogen atoms, as well as their deuterated variants, have been carried out on an ab initio interpolated potential energy surface. The surface is constructed at the quadratic configuration interaction with single and double excitation level of ab initio calculation. At low energies we observe reaction channels associated with the isomerization of the cation, hydrogen/deuterium exchange, and the combination of isomerization with...[Show more]

CollectionsANU Research Publications
Date published: 2006-03-28
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2181571


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