Theoretical Study on Stereodynamics of $H + NeH^+ (v=0, j=0) → NeH^ +H$ Reaction

Abstract

The stereodynamics of reaction $H + NeH^+ (v=0, j=0) → H + NeH^+$ is studied on a new potential energy surface (PES) constructed by Lü et al., using the quasiclassical trajectory (QCT) method. The influence of collision energy for the reaction $H + NeH^+ (v=0, j=0) → H + NeH^+$ has been studied. The distributions of $P(θ_r),$ $P(\phi_r)$ and PDDCSs have been calculated at four different collision energies. It can be found that the product rotational angular momentum $j'$ aligned along the y-axis. Moreover, the product rotational angular momentum vector $j'$ is preferentially oriented along the positive direction of y-axis at low collision energy, but preferentially oriented along the negative direction of y-axis at high collision energy. The results indicate the collision energy plays an important part in the stereodynamics of the title reaction.