Stereodynamics study of the H’(²S)+NH(X³∑^-→N(⁴S) +H₂ reaction

The stereodynamics and reaction mechanism of the H’(²S)+NH(X³∑^-→N(⁴S) +H₂ reaction are thoroughly studied at collision energies in the 0.1 eV–1.0 eV range using the quasiclassical trajectory (QCT) on the ground 4A" potential energy surface (PES). The distributions of vector correlations between products and reagents P(θ_r), i>P(φ_r) and P(θ_r, φ_r) are presented and discussed. The results indicate that product rotational angular momentum j’ is not only aligned, but also oriented along the direction perpendicular to the scattering plane; further, the product H₂ presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections (PDDCSs) of the product H₂ are also calculated at different collision energies. The reaction mechanism is analyzed based on the stereodynamics properties. It is found that the abstraction mechanism is appropriate for the title reaction.