作者
D Koulentianos, V Carravetta, RC Couto, J Andersson, A Hult Roos, RJ Squibb, M Wallner, JHD Eland, M Simon, Hans Ågren, R Feifel
发表日期
2022/7/28
期刊
The Journal of Chemical Physics
卷号
157
期号
4
出版商
AIP Publishing
简介
Using a magnetic bottle multi-electron time-of-flight spectrometer in combination with synchrotron radiation, double-core-hole pre-edge and continuum states involving the K-shell of the carbon atoms in n-butane (nC 4H10) have been identified, where the ejected core electron (s) and the emitted Auger electrons from the decay of such states have been detected in coincidence. An assignment of the main observed spectral features is based on the results of multi-configurational self-consistent field (MCSCF) calculations for the excitation energies and static exchange (STEX) calculations for energies and intensities. MCSCF results have been analyzed in terms of static and dynamic electron relaxation as well as electron correlation contributions to double-core-hole state ionization potentials. The analysis of applicability of the STEX method, which implements the one-particle picture toward the complete basis set limit …
引用总数
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