Insights into ultrafast excited state dynamics by combining theory and experiment

A main focus of our work is to develop our understanding of ultrafast excited state processes in molecules using a closely collaborative approach between theory and experiment. To achieve this goal we use theoretical calculations to reproduce experimental observables from different experimental probes. Nonadiabatic excited state dynamics are carried out employing the trajectory surface hopping approach combined with multireference electronic structure methods. The dynamics are used to model various experimental observables, such as time resolved photoelectron spectra, ultrafast electron diffraction signals and Coulomb explosion imaging.

In recent efforts we have focused on understanding better Coulomb explosion imaging by modeling dissociation of multiply charged molecules. Important insights from these studies will be discussed.