Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂

The stereodynamical properties of H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂ reactions are studied in this paper by using the quasi-classical trajectory (QCT) method with different collision energies on the double many-body expansion (DMBE) potential energy surface (PES) (Poveda L A and Varandas A J C 2005Phys. Chem. Chem. Phys. 7 2867). In a range of collision energy from 2 to 20 kcal/mol, the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v=0 and j=0, 2, 5, 10 respectively. The distributions of P(θ_r), P(φ_r), P(θ_r, φ_r), (2π/σ)(dσ₀₀/dω_t) differential cross-section (DCSs) and integral cross-sections(ICSs) are calculated. The ICSs, computed for collision energies from 2 kcal/mol to 20 kcal/mol, for the ground state are in good agreement with the cited data. The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k - j ', the k - k '- j ', and the k - k ' correlations. In addition, the DCS is found to be susceptible to collision energy, but it is not significantly affected by the rotational excitation of reagent.