Theoretical investigation of the effect of rotational excitation on the stereodynamics of the reaction

Quasi-classical trajectory (QCT) calculations for the title reaction based on the ground 3A″ state potential energy surface (PES) is performed. Scalar properties, such as the reaction probability, the total cross section and other vector properties, and the product rotational alignments P 2 ( j ′ , k ) as a function of the reagent rotational quantum number, are also calculated. Furthermore, the distributions of vector correlations between products and reagents p ( θ r ) , p ( ϕ r ) are presented and discussed. We also present two polarization-dependent generalized differential cross sections, ( 2 π / σ ) ( d σ 00 + / d σ ω t ) and ( 2 π / σ ) ( d σ 22 + / d σ ω t ) in the center-of-mass frame (CM). The results indicate that both scalar properties and vector properties are sensitive to the reagent rotational quantum numbers.