Quasiclassical Trajectory Calculations for the Reaction Ne + H2~+ → NeH~+ + H

摘要

Quasiclassical trajectory (QCT) calculations of Ne +H2~+ reaction have been carried out on the adiabatic potential energy surface of the ground state 1~2 A'. The reaction probability of the title reaction for J= 0 has been calculated, and the QCT result is consistent with the previous quantum mechanical wave packet result. Quasiclassical trajectory calculations of the four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame. The P(θ_r), P(φ_r) and P(θ_r), (φ_r) distributions, the k-k'-j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. Due to the well in 1~2 A' PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j' than the collision energy.