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

J Chem Phys. 2014 Jul 28;141(4):044313. doi: 10.1063/1.4891221.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Gases / chemistry
  • Models, Chemical
  • Molecular Structure
  • Phenanthrenes / chemistry*
  • Photoelectron Spectroscopy / methods*
  • Polycyclic Compounds / chemistry*
  • Vibration*
  • X-Ray Absorption Spectroscopy / methods*

Substances

  • Gases
  • Phenanthrenes
  • Polycyclic Compounds
  • phenanthrene
  • coronene