Licentiate Thesis: Resonant Inelastic X-ray Scattering. A computational contribution to studies of excited state dynamics.
Thursday 15 June 2017
to 12:00 at
Jesper Norell (Stockholm University, Department of Physics)
Absorption of light results on the molecular level in excited state dynamics: such as photochemical
processes that can either damage or protect our DNA, and material functionalities
which generate electricity in photovoltaic devices. Better understanding of such processes
requires powerful experimental probes and accurate theoretical modeling.
Resonant Inelastic X-ray Scattering combines the selectivity of x-ray radiation and time
resolution of free-electron laser pulses with a rich information content, allowing us to follow
ultrafast photo-induced chemical dynamics.
However, the complexity of both the studied dynamics and that of the probe itself means that
a theoretical description is in most cases strictly necessary. This thesis describes and applies
Restricted Active Space Self-Consistent Field calculations, a quantum chemical method which
can account for effects such as multi-configurational states, electron correlation, and
relativistic spin-orbit coupling. The calculations are applied in two projects to observe excited
state proton transfer in a biomolecule, and to follow charge transfer decay in a transition metal