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

研究成果: Article査読

8 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号214303
ジャーナルJournal of Chemical Physics
151
21
DOI
出版ステータスPublished - 2019 12月 7

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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