Theoretical Study of the Stereodynamics of the Reactions of Ne + H_2~+ → NeH~+ + H and Ne + D_2~+ → NeD~+ + D

摘要

Based on the adiabatic potential energy surface of the ground state 1~2A' constructed by Lv et al. The probabilities of the reactions Ne + H(D)_2~+ → NeH(D)~+ + H(D) for J = 0 have been calculated by the quasiclassical trajectory method. Comparing the dynamics of Ne + D_2~+ → NeD~+ + D with Ne + H_2~+→ NeH~+ + H, the four generalized polarization dependent differential cross-sections (PDDCSs) (2π/σ)(dσ_(00)/dω_t), (2π/σ)(dσ_(20)/dω_t), (2π/σ)(dσ_(22+)/dω_t), (2π/σ)(dσ_(21-)/dω_t) have been calculated in the centre of mass frame, respectively. The P(θ_t), P(φ_t) and P(θ_t φ_t) distributions, the k-k'-j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. A pronounced isotope effect on the product polarization is also revealed. This effect may be derived from the different mass factor or the effective potential well depth in the two reactions.