Résumé
Owing to its reactivity enhancing properties, quantum tunneling represents one of themost crucial effects to account for in order to achieve accurate prediction of rateconstants for numerous chemical processes[1], even at ambient temperature[2]. Overthe years, efficient methods emerged to accurately reproduce quantum tunneling inapproximate atomistic simulations, with much progress being made on assessing themultidimensional character of the optimal tunneling path[3]. However resonanttunneling still proves to be a difficult phenomenon to characterize in the aforementionedmethodological framework. In this talk, we present a purely trajectory based[4]approach of great accuracy and efficiency[5] applied to potential energy profiles subjectto resonant tunneling. The working equations are a set of first order ODEs for aHamiltonian in an extended phase space with respect to its classical analog. Trajectorypropagation time enjoys a close relationship with collision lifetime, allowing to directlyrecover Smith's quantal time delay[6] at the energy of interest and thus giving furtherinsight into resonant phenomena[7]. Trajectories describing scattering states with areflection probability of nearly unity manifest strong destructive interference patterns,resulting in a very arduous numerical integration. This is reminiscent of pathologicnumerical behavior encountered by the log-derivative approach in the deep tunnelingregime[8] and constitutes a specific form of the well-known « node problem »encountered in Bohmian Dynamics[9]. To cope with the node problem, we propose anefficient semi-analytic scheme allowing trajectories to bypass nodes without significantloss of accuracy. As a result the method is a robust tool to analyse resonant reactivescattering.