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

Kurosaki, Yuzuru; Yokoyama, Keiichi  

A total of 400 trajectories for the photodissociation, CH$$_{3}$$CHO$$rightarrow$$CH$$_{3}$$+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.

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Category:Chemistry, Physical

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