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  • Ekström, Ulf, et al. (author)
  • X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach
  • 2006
  • In: Physical Review A. Atomic, Molecular, and Optical Physics. - : American Physical Society. - 1050-2947 .- 1094-1622. ; 74:4
  • Journal article (peer-reviewed)abstract
    • The one-photon absorption cross sections of molecular systems have been determined in the high-energy region from the imaginary part of the electric dipole polarizability tensor. In contrast to commonly adopted state-specific methodologies, the complex polarization propagator approach does not require explicit consideration of the excited states and it is open-ended towards multiphoton absorption. It is shown that the electronic relaxation in the core-hole state is well accounted for in the present approach with use of standard density-functional based electronic structure methods. Sample calculations are presented of the K -edge x-ray absorption spectra for H2 O, CO, C4 H4 N, and C6 H6.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Norman, Patrick (1)
Ekström, Ulf (1)
University
Royal Institute of Technology (1)
Linköping University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2006 (1)

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