Theoretical study on stereodynamics of H + NeH+ (v=0, j=0) → H2 + + Ne reaction

Stereodynamics of reaction H + NeH+ (v = 0, j = 0) -> H-2 (+) + Ne is investigated by quasi-classical trajectory method using a new potential energy surface constructed by Lv et al. The distributions of P(theta (r) ), P(I center dot (r) ) and PDDCSs are calculated at four different collision energies. The rotational polarization of product H-2 (+) presents different characters at different collision energies. The product rotational angular momentum vector j' is not only aligned, but also oriented along the direction perpendicular to the scattering plane. With the increase of collision energy, the rotation of product molecule has a preference of changing from the "in-plane" mechanism to the "out-of-plane" mechanism. Although the title reaction is mainly dominated by the direct reaction mechanism, the indirect mechanism plays a role when the collision energies are low.