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X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach
2006 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 74, no 4, 042722Article in journal (Refereed) Published
Abstract [en]

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. © 2006 The American Physical Society.

Place, publisher, year, edition, pages
2006. Vol. 74, no 4, 042722
Keyword [en]
Absorption spectroscopy, Electronic structure, Polarization, Probability density function, Relaxation processes, X ray spectroscopy, Electronic relaxation, Molecular systems, Photon absorption, Polarizability, Photons
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198782DOI: 10.1103/PhysRevA.74.042722ScopusID: 2-s2.0-33750483982OAI: oai:DiVA.org:kth-198782DiVA: diva2:1059019
Note

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22

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