Photoemission spectroscopy in disordered systems: a chemist's approach

Datum

21.02.2018

Zeit

16:30 - 17:00

Sprecher

Martina Rubesova

Zugehörigkeit

UCT, Prague

Sprache

en

Hauptthema

Physik

Andere Themen

Physik

Beschreibung

Photoemission spectroscopy (PES) represents a straightforward approach for probing electronic structure of molecules. The technique has been used for decades for isolated molecules and solids. The PES for liquids was problematic until the liquid microjet technique was introduced. The liquid microjets bring new possibilities e.g. for studying electrochemical properties of molecules in solutions. The new experiments in disordered systems poses new challenges for theory. In my talk, I will briefly discuss the methods for calculating photoemission spectra in the liquid phase. The critical methodological part seems to be accurate evaluation of ionization energies in the liquid phase. I will present a new method based on time dependent density functional theory combined with optimally tuned range separated hybrid functionals. The technique called OT-IEDC (Optimally Tuned Ionization via Excitation to the Distant Centre) can be viewed a natural extension of the Koopmans’ theorem to the DFT in liquid phase, i.e. it is essentially correlated orbital theory. This allows e.g. for efficient spatial projection of the calculated quantities with the Mulliken population analysis. I will discuss the performance of the approach, comparing the calculations with the experiment. I will also discuss more general aspects of the density functional tuning in liquid environment.

Letztmalig verändert: 21.02.2018, 08:36:18