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 12 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(θr), P(φr) and P(θr, φr) 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 12 A` PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j` than the collision energy.