Double-core ionization photoelectron spectroscopy of C6H6: Breakdown of the "intuitive" ortho - Meta - para binding energy ordering of K - 1 K - tates

S. Carniato, P. Selles, A. Ferté, N. Berrah, A. H. Wuosmaa, M. Nakano, Y. Hikosaka, K. Ito, M. Žitnik, K. Bučar, L. Andric, J. Palaudoux, F. Penent, P. Lablanquie

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5 Citations (Scopus)


Single-site Double-Core Hole (ss-DCH or K-2) and two-site Double-Core Hole (ts-DCH or K-1K-1) photoelectron spectra including satellite lines were experimentally recorded for the aromatic C6H6 molecule using the synchrotron radiation and multielectron coincidence technique. Density functional theory and post-Hartree-Fock simulations providing binding energies and relative intensities allow us to clearly assign the main K-2 line and its satellites. K-1K-1 states' positions and assignments are further identified using a core-equivalent model. We predict that, contrary to what has been observed in the C2H2n series of molecules, the K-1K-1 energy-level ordering in C6H6 does not reflect the core-hole distances between the two holes.

Original languageEnglish
Article number214303
JournalJournal of Chemical Physics
Issue number21
Publication statusPublished - 2019 Dec 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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