Double core-hole correlation satellite spectra of N2 and CO molecules

We have theoretically investigated the correlation satellite spectra associated with the single-site (ss) and two-site (ts) double core-hole (DCH) states. The calculated ssDCH satellite spectra of N2 (N 1s−2) and CO (O 1s−2) reproduced the observed experimental spectra satisfactorily and provided the first detailed assignments. DCH spectroscopy using X-ray two-photon photoelectron spectroscopy (XTPPS) was examined taking account of the single core-hole (SCH) and DCH satellite spectra. The results demonstrate that in XTPPS the ssDCH satellite spectrum is separated from other SCH/tsDCH spectra, while the tsDCH states and their satellite states may be overlapped with the SCH satellite spectrum.

42Highlights► We investigated single-site and two-site double core-hole satellite spectra theoretically. ► Calculated satellite spectra of N2 and CO reproduced the observed spectra well. ► The first detailed assignments of double core-hole satellite spectra were performed. ► We simulated the X-ray two-photon photoelectron spectroscopy for double core-hole.