Direct dynamics study of the photodissociation of triplet propanal at threshold

The near threshold photodissociation of propanal via the HCO + C2H5 channel on the triplet surface is studied by direct PM3-SRP classical trajectory calculations. The initial conditions for the trajectories are selected by either the quasi-classical or the Wigner distribution function. The HCO translational energy and rotational distributions obtained in this study are in good agreement with experiment. Even though the results obtained with the Wigner distribution showed a better agreement with the observed experimental HCO translational energy distribution, in general both sampling methods lead to similar product energy partitioning.