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(θr), P(φr) 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. PACS: 34.50-s, 82.20Kh