Reduced Dimensionality Quantum Scattering Calculations on the F + CH4 → FH + CH3 Reaction

Abstract

The existence of recently observed scattering resonances in the hydrogen abstraction reaction F + CH4 --> FH + CH3 was investigated using the reduced dimensionality rotating line umbrella (RLU) quantum scattering model and employing an analytical potential energy surface, PES-2006, recently developed by our group. The calculations were performed in hyperspherical coordinates. The wells found in the hyperspherical adiabats, the oscillatory pattern in the cumulative and state-to-state reaction probabilities, the forward/backward predominance in the differential cross section at a collision energy of 1.8 kcal mol(-1), and the dramatic change of the scattering angle with energy are related to scattering resonances, and they are assigned to a quasi-bound complex on the vibrationally adiabatic ground-state potential.