Quasi-Classical Trajectory Study of the F + CD4 Reaction Dynamics

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (18), p.3497-3501
• Main Author: Espinosa-García, Joaquín
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp0707790

To analyze the F + CD4 gas-phase abstraction reaction, an exhaustive state-to-state dynamics study was performed. Quasi-classical trajectory (QCT) calculations, including corrections to avoid zero-point energy leakage along the trajectories, were used on an analytical potential energy surface (PES-2006) recently developed by our group for collision energies in the range 0.3−6.0 kcal mol-1. While the CD3 coproduct appears vibrationally and rotationally cold, in agreement with experiment, most of the available energy appears as FD(ν‘) product vibrational energy, peaking at ν‘ = 3, one unit colder than experiment. The excitation function reproduces experiment, with the maximum contribution from the most populated FD(ν‘ = 3) level. The state-specific scattering distributions at different collision energies also reproduce the experimental behavior, with a clear propensity toward forward scattering, this tendency increasing with the energy. These dynamics results show the capacity of the PES-2006 surface to correctly describe the title reaction.