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SUMMARY:X-Ray Photodynamics in Liquid Phase: Ab Initio Simulations
DTSTART:20151015T163000
DTEND:20151015T173000
DTSTAMP:20260511T062138Z
UID:0cd6bdc98948e047c141408b980445b2e1c549a035c1b52c9e602e79
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Petr Slaviček\nIn my talk\, I will focus on ab initio s
 imulations of novel electron and charge transfer processes identified rece
 ntly 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. th
 e excited molecule also ionizes. Recently\, various non-local ionization p
 rocesses such as Intermolecular Coulomb Decay (ICD) or Electron Transfer M
 ediated Decay (ETMD) were identified.[1] Despite the ultrafast nature of t
 hese processes\, electron and nuclear dynamics are strongly entangled\, le
 ading to a whole plethora of new channels in condensed phase.[2\,3]\nSpect
 roscopic signatures of these new relaxation pathways and their possible ap
 plications as a new spectroscopy tools in liquid phase will be discussed i
 n my talk. I will argue that liquid phase Auger spectra convey invaluable 
 information on hydrogen bonding structure of liquids or molecular speciati
 on when combined with theoretical analysis. I will further discuss molecul
 ar simulations of ultrafast relaxation processes following the interaction
  of molecules and liquids with high-energy radiation. Results obtained wit
 h methods of quantum dynamics\, non-adiabatic semiclassical dynamics and r
 eal time density functional theory will be shown. These results update the
  view on the first few femtoseconds in radiation chemistry.\nREFERENCES\n[
 1] T. Jahnke\, Interatomic and intermolecular Coulombic decay: the coming 
 of age story. J. Phys. B.\, 48\, 082001\, (2015).\n[2] S. Thürmer\, M. On
 čák\, N. Ottosson\, R. Seidel\, U. Hergenhahn\, S. E. Bradforth\, P. Sla
 víček\, B. Winter\, On the nature and origin of dicationic charge-separa
 ted species formed in liquid water on X-ray irradiation. Nature Chemistry 
 5\, 590 (2013).\n[3] P. Slavíček\, B. Winter\, L. S. Cederbaum\, N. V. K
 ryzhevoi. Proton-Transfer Mediated Enhancement of Nonlocal Electronic Rela
 xation Processes in X-ray Irradiated Liquid Water\, J. Am. Chem. Soc. 136\
 , 18170 (2014).
LOCATION:CH G1 495 https://plan.epfl.ch/?room==CH%20G1%20495
STATUS:CONFIRMED
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