Photo-induced dissociation of a CO group from iron pentacarbonyl. Copyright: SLAC National Accelerator Laboratory
Accurate simulations of X-ray spectra
Using high-level quantum chemistry, we can perform accurate simulations of static and time-resolved X-ray spectra. We are in particular interested in following changes in the electronic structure due to hydrogen-bond dynamics and excited-state dynamics. Using ab initio multi-configurational wave function methods, we have developed tools to study X-ray spectra of metal complexes in different electronic states, and of molecules evolving in core-excited states.
Last updated:
June 5, 2018
Source: Michael Odelius
