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Title: Analysis of the near-edge X-ray-absorption fine-structure of anthracene: A combined theoretical and experimental study

The near-edge fine structure of the carbon K-edge absorption spectrum of anthracene was measured and theoretically analyzed by density functional theory calculations implemented in the StoBe code. It is demonstrated that the consideration of electronic relaxation of excited states around localized core holes yields a significant improvement of the calculated excitation energies and reproduces the experimentally observed fine structure well. The detailed analysis of excitation spectra calculated for each symmetry inequivalent excitation center allows in particular to examine the influence of chemical shifts and core hole effects on the excitation energies. Moreover, the visualization of final states explains the large variations in the oscillator strength of various transitions as well as the nature of Rydberg-states that exhibit a notable density of states below the ionization potentials.
Authors:
;  [1] ;  [2]
  1. Molekulare Festkörperphysik, Philipps-Universität Marburg (Germany)
  2. Inorganic Chemistry Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
Publication Date:
OSTI Identifier:
22253170
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; ABSORPTION SPECTRA; ANTHRACENE; CARBON; CHEMICAL SHIFT; DENSITY; DENSITY FUNCTIONAL METHOD; EXCITATION; FINE STRUCTURE; OSCILLATOR STRENGTHS; RELAXATION; RYDBERG STATES; X RADIATION