X-ray absorption spectra from the resonantconvergent first-order polarization propagator approach
2006 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, Vol. 74, no 4, 042722- p.Article in journal (Refereed) Published
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 H2O, CO, C4H4N, and C6H6.
Place, publisher, year, edition, pages
2006. Vol. 74, no 4, 042722- p.
water, carbon compounds, organic compounds, X-ray absorption spectra, molecular moments, polarisability, electric moments, excited states, multiphoton spectra, density functional theory
National CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-12691DOI: 10.1103/PhysRevA.74.042722OAI: oai:DiVA.org:liu-12691DiVA: diva2:16865