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Journal Articles

Photodissociation of acetaldehyde, CH $_{3}$ CHOCH $_{3}$ +HCO; Direct ab initio molecular dynamics study

Kurosaki, Yuzuru; Yokoyama, Keiichi

Chemical Physics Letters, 371(5-6), p.568 - 575, 2003/04

https://doi.org/10.1016/S0009-2614(03)00313-0

Times Cited Count：31 Percentile：69.39(Chemistry, Physical)

A total of 400 trajectories for the photodissociation, CH $_{3}$ CHOCH $_{3}$ +HCO, on the T $_{1}$ potential surface have been calculated using the direct ab initio molecular dynamics method at the UB3LYP/cc-pVDZ level of theory. It was predicted that the product CH $_{3}$ is neither vibrationally nor rotationally excited and HCO is vibrationally not excited but rotationally excited. The averaged HCO rotational energy was calculated to be 1.1 kcal/mol, which is 15.1 % of the available energy, 7.3 kcal/mol. The present result agrees with experiment within just a few percent of the observed data.