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- Ceballos, G, et al.
(författare)
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High-resolution X-ray absorption spectra of the pi* resonance of N-2 directly physisorbed on Cu(100)
- 2001
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Ingår i: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT. - : ELSEVIER SCIENCE BV. - 0168-9002. ; 467, s. 1560-1563
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Tidskriftsartikel (refereegranskat)abstract
- High-resolution NEXAFS spectra of the pi* resonance of N-2 molecules directly physisorbed on a Cu(100) surface are reported. The vibrational fine structure of this resonance, even for very low coverages, could be resolved, allowing the performance of a vi
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| 2. |
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| 3. |
- Kolczewski, C., et al.
(författare)
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Detailed study of pyridine at the C1s and N1s ionization thresholds : The influence of the vibrational fine structure
- 2001
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 115:14, s. 6426-6437
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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