Collision energy effect on the H′ + BrH (ν = 0, j = 0) → H′Br + H reaction: A quasi-classical trajectory study

摘要

Theoretical studies on the dynamics of the exchange reaction H′ + BrH (ν = 0, j = 0) → H′Br + H are performed on potential energy surface (PES) (Kurosaki et al., private communication) for the ground state using the quasi-classical trajectory method. The cross sections, computed at the collision energies (E _c) of 0.5-2.0 eV, are in good agreement with the earlier quantum wave packet results. The rotational, vibrational, and translational fractions in the total energy and the vibrational distribution for the product molecule are calculated at the same collision-energy range. The results support the repulsive character of the PES. In the considered E _c range, it has little chance to occur in an indirect reaction. The alignment and orientation of the product H′Br are investigated in detail with stereodynamics. The results show that E _c can effect on both the alignment and the orientation of product.