Double core–hole electron spectroscopy for open-shell molecules: Theoretical perspective

Motomichi Tashiro, Masahiro Ehara, Kiyoshi Ueda
2010 Chemical Physics Letters  
We have theoretically investigated the double core-hole (DCH) states of the open-shell molecules and examined the possibility of DCH spectroscopy by means of X-ray two-photon photoelectron spectroscopy (XTPPS). Energies of many DCH states were obtained by the CASSCF calculations and the generalized intra- and interatomic relaxation energies were evaluated. We show that XTPPS can extract these quantities by the measurement of single and double core-hole ionization potentials. We discuss the
more » ... ence of chemical environment on the DCH states with two holes at the same atomic site and at two different atomic sites.
doi:10.1016/j.cplett.2010.07.046 fatcat:xz47xsfyqfherm5qzy2jfupq5q