Six-dimensional state-to-state quantum differential cross sections for the F + CH4 → HF + CH3 reaction

Abstract

Using the time-dependent wave packet method based on the multiple-step reactant–product decoupling scheme in conjunction with a free-torsion six-dimensional model, we calculate the state-to-state quantum differential cross sections for the F + CH4 → HF + CH3 reaction on a highly accurate neural network PES at collision energies ranging from threshold up to 0.1 eV. The product vibrational and rotational state distributions, angular distributions, and energy partitioning information are analyzed, yielding quantitative agreement with available experimental results. The influences of reaction resonances and collision energy are also discussed in detail.