Theoretical Study of the Stereodynamics of the Reactions of Ne + H2+ ® NeH+ + H and Ne + D2+ ® NeD+ + D

Abstract

Based on the adiabatic potential energy surface of the ground state l²A’ 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 + D₂⁺ ® NeD⁺ + D with Ne + H₂⁺ ® NeH⁺ + H, the four generalized polarization dependent differential crosssections (PDDCSs) (2p/s)(ds₀₀/dw_t), (2p/s)(ds₂₀/dw_t), (2p/s)(ds₂₂₊/dw_t), (2p/s)(ds₂₁₋/dw_t) have been calculated in the centre of mass frame, respectively. The P(q_r), P(f_r) and P(q_r, f_r) 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.