Stereodynamics study of the H '(S-2) + NH(X-3 Sigma(-)) -> N(S-4) + H-2 reaction

作者：Qiang Wei^*

来源：Chinese Physics B, 2014, 23(2): 023401.

DOI：10.1088/1674-1056/23/2/023401

• quasiclassical trajectory
• H ' plus NH reaction
• stereodynamics
• mechanism

The stereodynamics and reaction mechanism of the H '(S-2) + NH(X-3 Sigma(-)) -> N(S-4) + H-2 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 (theta(r)), P (phi(r)) and P (theta(r), phi(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 H-2 presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections (PDDCSs) of the product H-2 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.

• 出版日期2014-2
• 单位重庆理工大学