Quasiclassical determination of reaction probabilities as a function of the total angular momentum

摘要

This article presents a quasiclassical trajectory(QCT)method to determine the reaction probability as a function of the total angular momentum J for any given value of the initial rotational angular momentum j.The proposed method is based on a discrete sampling of the total and orbital angular momenta for each trajectory and on the development of equations that have a clear counterpart in the quantum-mechanical(QM)case.The reliability of the method is illustrated by comparing QCT and time-dependent wave-packet QM results for the H+D_2(nu=0,j=4,10)reaction.The small discrepancies between both sets of calculations,when they exist,indicate some genuine quantum effects.In addition,a procedure to extract the reaction probabilities as a function of J when trajectories are calculated in the usual way using a continuous distribution of impact parameters is also described.