Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4891221
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Funding
- Swedish Research Council (VR)
- Goran Gustafsson Foundation for Research in Natural Sciences and Medicine
- Stiftelsen Lars Hiertas Minne
- National Natural Science Foundation of China [20925311]
- Major State Basic Research Development Programs [2010CB923300]
- MIUR (PRIN) of Italy
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We performed a combined experimental and theoretical study of the C1s Near-Edge X-ray Absorption Fine-Structure (NEXAFS) spectroscopy and X-ray Photoelectron Spectroscopy in the gas phase of two polycyclic aromatic hydrocarbons (phenanthrene and coronene), typically formed in combustion reactions. In the NEXAFS of both molecules, a double-peak structure appears in the C1s -> LUMO region, which differ by less than 1 eV in transition energies. The vibronic coupling is found to play an important role in such systems. It leads to weakening of the lower-energy peak and strengthening of the higher-energy one because the 0 - n (n > 0) vibrational progressions of the lower-energy peak appear in nearly the same region of the higher-energy peak. Vibrationally resolved theoretical spectra computed within the Frank-Condon (FC) approximation and linear coupling model agree well with the high-resolution experimental results. We find that FC-active normal modes all correspond to in-plane vibrations. (C) 2014 AIP Publishing LLC.
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