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Title: Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

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.
Authors:
; ;  [1] ;  [2] ; ;  [3] ;  [3] ;  [4] ; ;  [5] ; ;  [6] ;  [7]
  1. Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste (Italy)
  2. (Italy)
  3. Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm (Sweden)
  4. (China)
  5. Istituto di Ricerche sulla Combustione, IRC-CNR, P.le Tecchio, 80, 80125 Napoli (Italy)
  6. CNR-IOM, Laboratorio TASC, 34149 Trieste (Italy)
  7. CNR-IMIP, 00016 Montelibretti (Italy)
Publication Date:
OSTI Identifier:
22419941
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; ABSORPTION SPECTROSCOPY; COUPLING; FINE STRUCTURE; MOLECULES; PEAKS; PHENANTHRENE; POLYCYCLIC AROMATIC HYDROCARBONS; RESOLUTION; SPECTRA; X RADIATION; X-RAY PHOTOELECTRON SPECTROSCOPY; X-RAY SPECTROSCOPY