Investigating transition state resonances in the time domain by means of Bohmian mechanics: The F + HD reaction

Abstract

In this work, we investigate the existence of transition state resonances on atom–diatom reactive collisions from a time-dependent perspective, stressing the role of quantum trajectories as a tool to analyze this phenomenon. As it is shown, when one focusses on the quantum probability current density, new dynamical information about the reactive process can be extracted. In order to detect the effects of the different rotational populations and their dynamics/coherences, we have considered a reduced two-dimensional dynamics obtained from the evolution of a full three-dimensional quantum time-dependent wave packet associated with a particular angle. This reduction procedure provides us with information about the entanglement between the radial degrees of freedom (r,R) and the angular one (γ), which can be considered as describing an environment. The combined approach here proposed has been applied to study the F+HD reaction, for which the FH+D product channel exhibits a resonance-mediated dynamics.