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Continuum modeling of multi-mode vibronic excitations in near-edge x-ray absorption fine structure spectra
KTH, Superseded Departments, Chemistry.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2000 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 113, no 9, 3734-3740 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2000. Vol. 113, no 9, 3734-3740 p.
Keyword [en]
restricted-step, molecules, polymers
National Category
Biological Sciences
Identifiers
URN: urn:nbn:se:kth:diva-13636DOI: 10.1063/1.1287425ISI: 000088878400030OAI: oai:DiVA.org:kth-13636DiVA: diva2:326272
Note
QC 20100622Available from: 2010-06-22 Created: 2010-06-22 Last updated: 2017-12-12Bibliographically approved
In thesis
1. X-ray scattering by molecules, surface-adsorbates and solids with a coupling to the nuclear motion
Open this publication in new window or tab >>X-ray scattering by molecules, surface-adsorbates and solids with a coupling to the nuclear motion
2000 (English)Licentiate thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2000. vi, 36 p.
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-1120 (URN)91-7170-556-2 (ISBN)
Note
QC 20100622Available from: 2000-09-26 Created: 2000-09-26 Last updated: 2010-06-22Bibliographically approved
2. Electronic and nuclear dynamics of X-ray processes
Open this publication in new window or tab >>Electronic and nuclear dynamics of X-ray processes
2001 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2001. viii, 68 p.
Keyword
resonant X-ray Raman scattering, nuclear dynamics, relaxation
National Category
Industrial Biotechnology
Identifiers
urn:nbn:se:kth:diva-3189 (URN)91-7283-095-6 (ISBN)
Public defence
2001-06-12, 00:00
Note
QC 20100628Available from: 2001-06-08 Created: 2001-06-08 Last updated: 2010-06-29Bibliographically approved

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Ågren, Hans

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