A Study of Three-Dimensional Reaction Dynamics by Means of Quantum Trajectories

摘要

Equations for quantum trajectories in three dimensions are derived and applied to studying the reaction dynamics of the interaction of the chlorine atom with the hydrogen molecule. The velocities of quantum trajectories are determined from the nonstationary wave function preliminary calculated by inte-grating the Schrodinger equation using the grid method and an expansion in basis set. An ensemble of 60 quantum trajectories for the initial vibrational state v_0 = 0 and rotational states j_0 = 0 and 4 is obtained. A detailed analysis of one of the reaction trajectories is conducted. The existence of the effect of tunneling in the system is confirmed.