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Photodissociation of acetaldehyde, CH$$_{3}$$CHO$$rightarrow$$CH$$_{4}$$+CO: Direct ab initio dynamics study

Kurosaki, Yuzuru; Yokoyama, Keiichi

A total of 100 trajectories for the photodissociation, CH$$_{3}$$CHO $$rightarrow$$ CH$$_{4}$$ + CO, on the S0 potential surface have been calculated using the direct ab initio molecular dynamics method at the RMP2(full)/cc-pVDZ level of theory. The energy distributions for the relative translational energy, the CO internal energy, and the CH$$_{4}$$ internal energy were calculated to be 28, 20, and 51 %, respectively. It was predicted that the product CO is highly rotationally excited but vibrationally almost not excited; on average, the rotational and vibrational quantum numbers were 68.2 and 0.15, respectively, which qualitatively agrees with the recent observation of Gherman et al. (J. Chem. Phys. 2001, 114, 6128.)

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