Trajectory study of energy partition in CF₃CN → CF₃ + CN dissociation dynamics

The classical trajectory method has been used to study the internal dynamics and unimolecular dissociation of CF₃CN at energies consistent with infrared multiphoton excitation conditions. A model potential energy function consisting of Morse stretches and attenuated bending terms is used in the trajectory study. At an excitation energy of 150 kcal/mol the CN K. The vibrational and rotational distributions are approximately Boltzmann. This energy partitioning is in good agreement with recent experimental results. The trajectory unimolecular rate constants and lifetime distributions for CF₃CN dissociation are consistent with intrinsic RRKM behaviour.