Formation and relaxation of K−2 and K−2V double-core-hole states in n-butane

Author:

Koulentianos D.12ORCID,Carravetta V.3ORCID,Couto R. C.4ORCID,Andersson J.1,Hult Roos A.1,Squibb R. J.1,Wallner M.1ORCID,Eland J. H. D.5,Simon M.2ORCID,Ågren H.67ORCID,Feifel R.1ORCID

Affiliation:

1. Department of Physics, University of Gothenburg, Origovägen 6B, SE-412 96 Gothenburg, Sweden

2. Laboratoire de Chimie Physique-Matière et Rayonnement, CNRS, Sorbonne Université, Cedex 05, F-75005 Paris, France

3. Institute of Chemical Physical Processes - CNR, via Moruzzi 1, 56124 Pisa, Italy

4. Department of Chemistry-Ångström, Uppsala University, Box 538, SE-751 21 Uppsala, Sweden

5. Physical and Theoretical Chemistry Laboratory, Department of Chemistry, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom

6. Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden

7. College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, People’s Republic of China

Abstract

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 ( n-C4H10) 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, is motivated by the fact that it scales well toward large species. We find that combining the MCSCF and STEX techniques is a viable approach to analyze double-core-hole spectra.

Funder

Vetenskapsrådet

Knut och Alice Wallenbergs Stiftelse

LabEx MiChem

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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