Theoretical study of the stereodynamics for the reaction F+HBr

Abstract

The vector correlation between products and reagents for exothermic reaction F + HBr → HF + Br has been studied using a quasi-classical trajectory (QCT) method on the latest extended Lond–Eyring–Polanyi–Sato (LEPS) potential energy surface at three collision energies of 0.1 eV, 0.2 eV and 0.3 eV. Four polarization- dependent generalized differential cross-sections (2π/σ)(dσ00/dω t ), (2π/σ)(dσ20/dω t ), (2π/σ)(dσ22+/dω t ), (2π/σ)(dσ21−/dω t ) have been presented in the centre of mass frame, respectively. The distribution of dihedral angle P(φ r ), the distribution of angle between k and j ′ , P(θ r ), are calculated. Both the influence of the collision energy and the influence of the reagent rotation on the product polarization have been studied in the present work, and the results indicate that the product rotational angular momentum j ′ is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The orientation of the HF product rotational angular momentum vector j ′ depends very sensitively on the reagent rotation and also effected by the collision energy.