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Progress in Chemistry 2012, Vol. 24 Issue (06): 964-980 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

First-Principle Simulation of Soft X-Ray Spectroscopy

Hua Weijie1, Gao Bin2, Luo Yi3   

  1. 1. Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden;
    2. Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway;
    3. National Synchrotron Radiation Laboratory and Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China
  • Received: Revised: Online: Published:
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Soft x-ray photon spectroscopy represents a category of instrumental techniques to effectively probe the electronic and chemical structure of molecules, surfaces, and a variety of complexes by core excitations or de-excitations. The basic computational methods, based on the density functional theory, for different absorption and emission processes are reviewed in this paper. Special attention has been paid to the practical implementations and applications of different methods. Details on the simulations of commonly used K-edge x-ray photoelectron, absorption, and emission spectra for a wide range of illustrative examples including molecules, fullerenes, carbon nanotubes, graphenes and DNA, are provided.
Key words: first-principles, soft x-ray photon spectroscopy, x-ray photoelectron spectroscopy (XPS), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES)

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