Effect of the angular dependence of the barrier height on the features of the F+H2 reaction Original Research Article

The most adequate description of the dynamical behavior of F+H2→H+HF, one of the most important model elementary chemical reactions, can be achieved on potential energy surfaces (PES) with a non-collinear transition state configuration. Each such surface is characterized by the particle interaction angle where the minimum of the barrier height is attained. In the present paper, an extended LEPS method where the Sato coefficients are given by a five-parameter expression is proposed and used to examine how the dependence of the barrier height E0 on the interaction angle γ affects the chemical scattering dynamics. We show that in this model system, the minimum of the dependence E0(γ) and its shape determine, to a great extent, the total reaction cross-section, the HF(vf) product branching ratio and the angular distribution of the product scattering.