Formation and relaxation of K −2 and K −2 V double-core-hole states in n -butane - Laboratoire de Chimie Physique-Matière et Rayonnement Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2022

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

D. Koulentianos
V. Carravetta
R. Couto
J. Andersson
  • Fonction : Auteur
A. Hult Roos
  • Fonction : Auteur
R. Squibb
  • Fonction : Auteur
M. Wallner
J. Eland
  • Fonction : Auteur
H. Ågren
R. Feifel

Résumé

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-C 4 H 10 ) 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.
Fichier non déposé

Dates et versions

hal-03875457 , version 1 (28-11-2022)

Identifiants

Citer

D. Koulentianos, V. Carravetta, R. Couto, J. Andersson, A. Hult Roos, et al.. Formation and relaxation of K −2 and K −2 V double-core-hole states in n -butane. Journal of Chemical Physics, 2022, 157 (4), pp.044306. ⟨10.1063/1.5135388⟩. ⟨hal-03875457⟩
10 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More