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Double core-hole electron spectroscopy for open-shell molecules: theoretical perspective
- Publication Year :
- 2010
-
Abstract
- 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 influence of chemical environment on the DCH states with two holes at the same atomic site and at two different atomic sites.<br />Comment: 17 pages. To appear in Chem.Phys.Lett
- Subjects :
- Physics - Chemical Physics
Physics - Atomic Physics
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1007.0530
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1016/j.cplett.2010.07.046