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Single photon simultaneous core ionization/core excitation (K^-2V) of the Benzene molecule has been observed experimentally, using synchrotron radiation, by electron coincidence spectroscopy with a magnetic bottle time-of-flight electron spectrometer and reveals a rich spectrum. DFT and Post–Hartree–Fock calculations provide detailed assignments of K^-2V states. The specific Auger decay of these states has also been determined experimentally with a new technique to improve the energy resolution.

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 twomore » holes.« less