Classical trajectory studies of the photodissociation reaction of sym-triazine

Abstract

Classical trajectory simulations were performed for the photodissociation of sym-triazine on an interpolated potential energy surface, for energies equivalent to 193, 248, 266, 285, and 295 nm light. Initial conditions were chosen using microcanonical normal mode sampling. The calculated average translational and rotational energies of the HCN products were in good agreement with some experimental results. The shapes of the product translational energy distributions are also in good agreement with experiment for low energy light, but a little narrower than the experimental distributions at high energies.