Research group Quantum molecular dynamics

The theoretical studies combine quantum chemistry calculations of the potentials and non-adiabatic couplings of highly excited states with electron scattering calculations to obtain potentials and autoionization widths of resonant states.  We investigate different diabatization procedures and perform quantum mechanical descriptions (time-independently or time-dependently) of the nuclear motions on coupled electronic states. In general small molecular systems are studied that allows for accurate quantum descriptions. The research is carried out in close collaboration with experimental groups such as the one working with the DESIREE facility on mutual neutralization reactions. We compute reaction cross sections and final state distributions and compare these with measurements. The goal is to obtain a fundamental understanding of the molecular dynamics and to investigate the limitations of the approximations that have to be done when the underlying equations are solved.