Influence of Isotope Effects on the Stereodynamics of the N(⁴S)+H₂ → NH+H Reactive System: a QCT Study

To investigate the isotopic effects and their influence on the stereodynamical properties of the N(⁴S)+H₂ reaction system, quasi−classical trajectory (QCT) calculations are carried out on the ⁴A" double many−body expansion (DMBE) potential energy surface (PES) Phys. Chem. Chem. Phys. 7 (2005) 2867 at a collision energy of 40 kcal/mol. The generalized polarization-dependent differential cross sections (PDDCSs) and the three angular distributions of P(θ_r), P(φ_r) and P(θ_r,φ_r) are presented and discussed for the title reaction and its isotope variants. It is revealed that both intermolecular and intramolecular isotope effects can exert a substantial influence on the product polarizations.