Translational energy distributions in the photodissociation of fluorobenzene

Quasiclassical trajectory (QCT) calculations were carried out to evaluate relative translational energy distributions, P(Et), of the HF elimination that takes place in the photodissociation of fluorobenzene. Three excitation energies were selected, which correspond to photon wavelengths of 248, 193, and 157 nm. The trajectories were initiated at the transition state, under microcanonical conditions, and directed along the exit channel, described by a semiempirical AM1 Hamiltonian supplemented with specific reaction parameters (SRP). The shape of the P(Et) distributions is quite symmetric around the most probable translational energy, and becomes wider as the excitation energy increases. The QCT distributions are found to be in good agreement with those determined experimentally by Lee et al. [S.H. Lee, C.Y. Wu, S.K. Yang, Y.P. Lee, J. Chem. Phys. 125 (2006) 144301] using molecular beam with synchrotron photoionization.