THEORETICAL STUDY OF PRODUCT POLARIZATION FOR THE REACTION Ba + CH3I → BaI + CH3

Abstract

Using quasi-classical trajectory (QCT) method, the vector correlation between products and reagents for the exothermic reaction Ba + CH3I → BaI + CH3 has been studied on the extended Lond–Eyring–Polanyi–Sato (LEPS) potential energy surface (PES) at three collision energies of 1.6, 3.3, and 5.6 kcal/mol. The P(θr) distribution of the products describing the k-j' correlation and the dihedral angle distribution P(ϕr) describing k-k'-j' correlation are calculated in center-of-mass (CM) frame. Four polarization dependent generalized differential cross-sections (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), and (2π/σ)(dσ21-/dωt) have also been presented in the CM frame as well. 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. In addition, the alignment and the orientation of the BaI product rotational angular momentum depend very sensitively on the collision energy.