A classical trajectory study of sym-triazine photodissociation on an interploated potential energy surface

Abstract

The photodissociation of sym-triazine by 295 nm light was studied by the classical trajectory method. The dynamics was evaluated on an interpolated approximation to the ground state potential energy surface (PES), constructed using a density functional theory. Trajectories were initiated in the vicinity of the saddle point on the reaction path which leads symmetrically to three HCN products, and used to estimate the translational, rotational and vibrational energies of the products. The calculated distribution of energy was found to be in good agreement with experimental data, suggesting that the observations are consistent with dissociation via a concerted three-body mechanism. Show more