State-to-state quasi-classical trajectory study of the F + CH 2D 2 reaction

Abstract

The reaction of fluorine atoms with bideuterated methane can evolve along two paths, D- and H-abstraction. On an analytical potential energy surface (PES-2006) recently developed by our research group, quasi-classical trajectory (QCT) calculations were performed at different collision energies. The dynamics properties of the two paths – vibrational and rotational distributions, product energy partitioning, excitation functions and scattering distributions – are in general similar, suggesting the idea of an almost similar importance of the two mechanisms, with the H-abstraction being slightly favoured. Comparison with the scarce experimental information shows reasonable agreement, and the differences could be due to deficiencies of the PES, but also to the known limitations of the QCT method.