Double-core ionization photoelectronspectroscopy of C6H6: Breakdownof the “intuitive”ortho-meta-parabinding energy ordering of K−1K−1states - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2019

Double-core ionization photoelectronspectroscopy of C6H6: Breakdownof the “intuitive”ortho-meta-parabinding energy ordering of K−1K−1states

Résumé

Single-site Double-Core Hole (ss-DCH or K −2) and two-site Double-Core Hole (ts-DCH or K −1 K −1) photoelectron spectra including satellite lines were experimentally recorded for the aromatic C 6 H 6 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 −1 K −1 states' positions and assignments are further identified using a core-equivalent model. We predict that, contrary to what has been observed in the C 2 H 2n series of molecules, the K −1 K −1 energy-level ordering in C 6 H 6 does not reflect the core-hole distances between the two holes.
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Dates et versions

hal-02381379 , version 1 (26-11-2019)

Identifiants

Citer

S. Carniato, P. Selles, A. Ferte, N Berrah, A H Wuosmaa, et al.. Double-core ionization photoelectronspectroscopy of C6H6: Breakdownof the “intuitive”ortho-meta-parabinding energy ordering of K−1K−1states. Journal of Chemical Physics, 2019, 151, ⟨10.1063/1.5128614⟩. ⟨hal-02381379⟩
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