Quasiclassical trajectory calculations on the photodissociation of CF2CHCl at 193 nm: product energy distributions for the HF and HCl eliminations.
Quasiclassical trajectory calculations were carried out to determine product energy distributions for the HCl and HF eliminations that take place in the photodissociation of 2-chloro-1,1-difluoroethylene at 193 nm. The trajectories were initiated at the transition states of the HCl and HF elimination channels under microcanonical, quasiclassical conditions, and were propagated with the energies and gradients taken directly from density functional theory calculations. Good agreement with experiment is found, except for the translational energy distribution of the HF elimination channel and the average vibrational energy of the HCl fragment. Possible sources of disagreement are discussed.
Martínez-Núñez
Emilio
E
Departamento de Química Física, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain.
Vázquez
Saulo
S