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Continuum modeling ...
Continuum modeling of multi-mode vibronic excitations in near-edge x-ray absorption fine structure spectra
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- Privalov, Timofei (författare)
- KTH,Kemi
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Plashkevych, O (författare)
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- Gel'mukhanov, Faris (författare)
- KTH,Bioteknologi
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- Ågren, Hans (författare)
- KTH,Bioteknologi
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(creator_code:org_t)
- AIP Publishing, 2000
- 2000
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 113:9, s. 3734-3740
- Relaterad länk:
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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 shape of electro-vibrational bands in near-edge x-ray absorption fine structure (NEXAFS) spectra is often made up by a few strong lines near a phononless resonance. In addition-as predicted here-there can be extended tails due to the large density of vibrational states in the short-wavelength region of the x-ray spectrum where the spacings between vibrational levels are smaller than the lifetime broadening. We propose a continuum approach for simulating vibronic bands in x-ray absorption spectra for systems with a high density of states. This approach is found to provide an accurate description of the spectral shape of the multi-mode vibrational bands in the NEXAFS spectra of polyenes having even a relatively small number of vibrational modes. Ab initio simulations using the discrete linear coupling model confirm the common trends obtained by the continuum approach.
Ämnesord
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
Nyckelord
- restricted-step
- molecules
- polymers
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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