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