Starts 25 Jul 2012 17:00
Ends 25 Jul 2012 20:00
Central European Time
Leonardo da Vinci Building Luigi Stasi Seminar Room
Strada Costiera, 11 I - 34151 Trieste (Italy)
X-ray absorption spectroscopy (XAS) is a powerful tool to investigate matter at the molecular scale, but requires a good theory of the excitation process as a prerequisite to a consistent experimental interpretation. New XAS calculations, based on the GW approximation for the self-energy of the excited quasi-electron in presence of a static core hole, are in good agreement with experiment in liquid water, hexagonal (Ih) ice, high pressure ice VIII, and the two amorphous ice forms LDA (low density amorphous ice) and HDA (high density amorphous ice). Good models of disorder are essential to achieve experimental agreement, and disorder associated to the quantal dynamics of the nuclei plays an important role. Analysis of the spectral features yields valuable information on the unifying aspects of short- and intermediate-range order in these systems.
  • M. Poropat