Wortmarke der Ruhr-Universität Bochum

Center for Theoretical Chemistry



X-ray Emission and Absorption Spectra of Molecules and Solids

X-ray spectroscopic techniques of different type

  • X-ray photoelectron spectroscopy (XPS)
  • X-ray emission spectroscopy (XES)
  • X-ray absorption spectroscopy (XAS)
  • Near-edge X-ray absorption fine structure (NEXAFS)
  • Auger-electron spectroscopy (AES)

are widely used experimentally to obtain detailed element-specific information on the geometrical and electronic structure of isolated molecules, solids and in particular adsorbates on solid surfaces. However, the interpretation of the experimental data is often difficult and a unique assignment of the different spectroscopic features is generally not possible without the help of quantum chemical calculations.

Our wavefunction based ab initio programs have been extended and modified to allow for calculations of such spectra. Some recent applications concern

  • Zn2s and Zn2p core level spectra of metallic Zn, ZnO, and several Zn containing molecules
  • XES spectra of ZnO powder samples
  • O1s XPS spectra of different ZnO surface planes
  • C1s and N1s NEXAFS spectra of organic molecules, both in the gas phase and as adsorbates on oxide surfaces.

Recent publications in this field:
Nr. 144,148,152,153,158,160,162 in Volker Staemmler's list of publications

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