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Title: Complex multireference configuration interaction calculations for the K-vacancy Auger states of N{sup q+} (q = 2-5) ions

K-vacancy Auger states of N{sup q+} (q = 2-5) ions are studied by using the complex multireference single- and double-excitation configuration interaction (CMRD-CI) method. The calculated resonance parameters are in good agreement with the available experimental and theoretical data. It shows that the resonance positions and widths converge quickly with the increase of the atomic basis sets in the CMRD-CI calculations; the standard atomic basis set can be employed to describe the atomic K-vacancy Auger states well. The strong correlations between the valence and core electrons play important roles in accurately determining those resonance parameters, Rydberg electrons contribute negligibly in the calculations. Note that it is the first time that the complex scaling method has been successfully applied for the B-like nitrogen. CMRD-CI is readily extended to treat the resonance states of molecules in the near future.
Authors:
 [1] ;  [2] ; ;  [3] ;  [1] ;  [4] ;  [5] ; ;  [6]
  1. Department of Modern Physics, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)
  2. (China)
  3. Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)
  4. School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062 (China)
  5. (MPSD) and Center for Free-Electron Laser Science (CFEL), 22761 Hamburg (Germany)
  6. Fachbereich C-Mathematik und Naturwissenschaften, BergischeUniversität Wuppertal, D-42097 Wuppertal (Germany)
Publication Date:
OSTI Identifier:
22493719
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 5; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CATIONS; CONFIGURATION INTERACTION; CORRELATIONS; ELECTRONS; ENERGY LEVELS; EXCITATION; K SHELL; MOLECULES; NITROGEN; POTASSIUM IONS; RESONANCE; VACANCIES; VALENCE