X-Ray Photodynamics in Liquid Phase: Ab Initio Simulations
Date | Do, 15.10.2015 | |
Time | 16.30 | |
Speaker | Prof. Petr Slavicek, University of Chemistry and Technology, Prague | |
Location | EPF Lausanne, CH G1 495 | |
Program | In my talk, I will focus on ab initio simulations of novel electron and charge transfer processes identified recently in hydrogen bonded systems. Highly excited molecules relax dominantly by autoionization processes, Auger decay being the most familiar example. Autoionization was considered to be dominantly on-site process, i.e. the excited molecule also ionizes. Recently, various non-local ionization processes such as Intermolecular Coulomb Decay (ICD) or Electron Transfer Mediated Decay (ETMD) were identified.[1] Despite the ultrafast nature of these processes, electron and nuclear dynamics are strongly entangled, leading to a whole plethora of new channels in condensed phase.[2,3] Spectroscopic signatures of these new relaxation pathways and their possible applications as a new spectroscopy tools in liquid phase will be discussed in my talk. I will argue that liquid phase Auger spectra convey invaluable information on hydrogen bonding structure of liquids or molecular speciation when combined with theoretical analysis. I will further discuss molecular simulations of ultrafast relaxation processes following the interaction of molecules and liquids with high-energy radiation. Results obtained with methods of quantum dynamics, non-adiabatic semiclassical dynamics and real time density functional theory will be shown. These results update the view on the first few femtoseconds in radiation chemistry. | |
Link | isic.epfl.ch |