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Detailed study of pyridine at the C1s and N1s ionization thresholds: The influence of the vibrational fine structure
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
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2001 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 115, no 14, 6426-6437 p.Article in journal (Refereed) Published
Abstract [en]

High resolution, vibrationally resolved, near-edge x-ray absorption fine structure (NEXAFS) spectra at the C 1s and N 1s ionization thresholds of pyridine and deuterated d(5)-pyridine in the gas phase have been recorded. The high resolution of 65 meV (150 meV) at the C s (N 1s) ionization thresholds reveals vibrational structures in the spectra. Detailed ab initio and density functional theory (DFT) calculations were performed to interpret the experimental spectra and to assign the observed peaks. In particular we focused on the previously unexplained intensity ratio for the two components of the C1s -->1 pi* transition. For this transition the vibrational structure is included through a linear coupling model in the DFT calculations and leads to the experimentally observed similar to2:3 intensity ratio between the two pi* components in the C1s spectrum rather than the similar to3:2 ratio obtained without vibrational effects. After inclusion of relaxation effects in the excited states, in addition to the vibrational effects, both theoretical methods yield almost perfect agreement with experiment.

Place, publisher, year, edition, pages
2001. Vol. 115, no 14, 6426-6437 p.
Keyword [en]
abinitio calculations, restricted-step, molecule, approximation, spectroscopy, spectra, energy, states, absorption, resonances
Identifiers
URN: urn:nbn:se:kth:diva-21000ISI: 000171475800022OAI: oai:DiVA.org:kth-21000DiVA: diva2:339697
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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