Double core-hole electron spectroscopy for open-shell molecules: theoretical perspective
Chemical Physics
2015-05-19 v1 Atomic Physics
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.
Cite
@article{arxiv.1007.0530,
title = {Double core-hole electron spectroscopy for open-shell molecules: theoretical perspective},
author = {Motomichi Tashiro and Masahiro Ehara and Kiyoshi Ueda},
journal= {arXiv preprint arXiv:1007.0530},
year = {2015}
}
Comments
17 pages. To appear in Chem.Phys.Lett