Rovibrational distributions of HF in the photodissociation of vinyl fluoride at 193 nm: a direct MP2 quasiclassical trajectory study.
Quasiclassical trajectory calculations were performed to calculate rovibrational distributions of the nascent HF fragment in the photodissociation of vinyl fluoride at 193 nm. The trajectories were initiated at the transition states of the four-center (4C) and three-center (3C) HF elimination channels, using a microcanonical, quasiclassical normal-mode sampling. In general, the calculated distributions are in reasonably good agreement with experiment. In particular, the trajectory distributions show bimodal character, although not as pronounced as that observed experimentally. The calculations predict that the 3C and 4C distributions are rather similar to each other, which suggests that the low-J and high-J components of the rotational distributions cannot be specifically assigned to each of these channels.
Martínez-Núñez
Emilio
E
Departamento de Quimica Fisica, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain.
Vázquez
Saulo
S