Continuum modeling of multi-mode vibronic excitations in near-edge x-ray absorption fine structure spectra
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
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.
restricted-step, molecules, polymers
IdentifiersURN: urn:nbn:se:kth:diva-13636DOI: 10.1063/1.1287425ISI: 000088878400030OAI: oai:DiVA.org:kth-13636DiVA: diva2:326272
QC 201006222010-06-222010-06-222012-06-13Bibliographically approved