Complex multireference configuration interaction calculations for the K-vacancy 
Auger states of Nq+ (q = 2-5) ions

Peng, Yi-Geng; Wu, Yong; Zhu, Lin-Fan; Zhang, Song Bin; Wang, Jian-Guo; Liebermann, H.-P.; Buenker, R. J.

doi:10.1063/1.4940733

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Complex multireference configuration interaction calculations for the K-vacancy Auger states of N^q+ (q = 2-5) ions

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Zhang, Song Bin
School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, China;
Quantum Optics with X-Rays, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Citation

Peng, Y.-G., Wu, Y., Zhu, L.-F., Zhang, S. B., Wang, J.-G., Liebermann, H.-P., et al. (2016). Complex multireference configuration interaction calculations for the K-vacancy Auger states of N^q+ (q = 2-5) ions. The Journal of Chemical Physics, 144(5): 054306. doi:10.1063/1.4940733.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-C64C-A

Abstract

K-vacancy Auger states of N^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.