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X-ray absorption sp...
X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach
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- Ekström, Ulf (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Norman, Patrick (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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(creator_code:org_t)
- American Physical Society, 2006
- 2006
- Engelska.
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - : American Physical Society. - 1050-2947 .- 1094-1622. ; 74:4
- Relaterad länk:
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http://urn.kb.se/res...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Absorption spectroscopy
- Electronic structure
- Polarization
- Probability density function
- Relaxation processes
- X ray spectroscopy
- Electronic relaxation
- Molecular systems
- Photon absorption
- Polarizability
- Photons
- NATURAL SCIENCES
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- art (ämneskategori)
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