TY - JOUR
T1 - Double core-hole electron spectroscopy for open-shell molecules
T2 - Theoretical perspective
AU - Tashiro, Motomichi
AU - Ehara, Masahiro
AU - Ueda, Kiyoshi
N1 - Funding Information:
The authors acknowledge Prof. L.S. Cederbaum for the valuable discussions and directions to the DCH electron spectroscopy. The authors also thank the reviewers for their helpful comments. M.E. acknowledges the support from JST-CREST and a Grant-in-Aid for Scientific Research from the Japan Society for the Promotion of Science, the Next Generation Supercomputing Project. K.U. acknowledges the support for the X-ray Free Electron Laser Utilization Research Project of Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT). The computations were partly performed using Research Center for Computational Science, Okazaki, Japan.
PY - 2010/8/20
Y1 - 2010/8/20
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2010.07.046
DO - 10.1016/j.cplett.2010.07.046
M3 - Article
AN - SCOPUS:77955576623
SN - 0009-2614
VL - 496
SP - 217
EP - 222
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -