Theoretical Spectroscopy of Complex Chemical Systems
CFEL Molecular Physics Seminar
- Datum: 16.06.2016
- Uhrzeit: 11:00 - 12:00
- Vortragende(r): Christoph R. Jacob
- Institute of Physical and Theoretical Chemistry, TU Braunschweig
- Ort: CFEL (Bldg. 99)
- Raum: Seminar Room I-II, EG.076-078
- Gastgeber: Melanie Schnell
In my talk, I will outline some of our work concerning the theoretical spectroscopy of such complex chemical systems, focussing on the vibrational spectroscopy of biomolecules and on the X-ray spectroscopy of transition metal catalysts.
For vibrational spectroscopy, I will discuss how switching from the commonly used normal modes to localized modes can aid the interpretation of harmonic vibrational spectra  and how such localized modes can provide significant benefits in the calculation of anharmonic vibrational spectra . For X-ray spectroscopy, I will show how the combination with quantum-chemical calculations can provide insights into the electronic structure of transition metal complexes [3,4] and how it can help reveal the mechanism of the selective catalytic reduction of NO [5,6].
 Ch. R. Jacob, M. Reiher, J. Chem. Phys. 130 (2009), 084106.
 P. T. Panek, Ch. R. Jacob, ChemPhysChem 15, 3365 (2014).