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

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 twodimensional 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 (c), 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.Support from the Ministerio de Ciencia e Innovaci´on (Spain) under Projects FIS2010-18132 and FIS2010-22082 is acknowledged. A.S. Sanz and D. López-Duran respectively thank the Ministerio de Ciencia e Innovación for a “Ramón y Cajal” Research Fellowship and the Consejo Superior de Investigaciones Cientıficas for a “JAE-Doc” contract.Peer Reviewe