Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction

Quasi-classical trajectory (QCT) studies on the stereodynamics of H + BrO→O + HBr reaction have been performed on the X¹A' state of ab initio potential energy surface by Peterson Peterson K A 2000 J. Chem. Phys. 113 4598 in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections (PDDCSs), (2π/σ)(dσ₀₀/dω_t) (PDDCS₀₀) and (2π/σ)(dσ₂₀/dω_t) (PDDCS₂₀) are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P(θ_r), and the dihedral angle, P(ø_r), are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.