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We investigate the formation of multiple-core-hole states of molecularnitrogen interacting with a free-electron laser pulse. We obtain bound andcontinuum molecular orbitals in the single-center expansion scheme and usethese orbitals to calculate photo-ionization and Auger decay rates. Using theserates, we compute the atomic ion yields generated in this interaction. We trackthe population of all states throughout this interaction and compute theproportion of the population which accesses different core-hole states. We alsoinvestigate the pulse parameters that favor the formation of these core-holestates for 525 eV and 1100 eV photons.

Multiple core hole formation by free-electron laser radiation in molecular nitrogen