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

作者：Tashiro Motomichi; Ehara Masahiro^*; Ueda Kiyoshi

来源：Chemical Physics Letters, 2010, 496(1-3): 217-222.

DOI：10.1016/j.cplett.2010.07.046

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 inter-atomic 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 influence of chemical environment on the DCH states with two holes at the same atomic site and at two different atomic sites.

• 出版日期2010-8-20