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A classical trajectory study of the photodissociation of T₁ acetaldehyde: the transition from impulsive to statistical dynamics

Thompson, Keiran C.; Crittenden, Deborah L.; Kable, Scott H.; Jordan, Meredith J. T.

Description

Previous experimental and theoretical studies of the radical dissociation channel of T(1) acetaldehyde show conflicting behavior in the HCO and CH(3) product distributions. To resolve these conflicts, a full-dimensional potential-energy surface for the dissociation of CH(3)CHO into HCO and CH(3) fragments over the barrier on the T(1) surface is developed based on RO-CCSD(T)/cc-pVTZ(DZ) ab initio calculations. 20,000 classical trajectories are calculated on this surface at each of five initial...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
URI: http://hdl.handle.net/1885/16164
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2139672

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