Complex-scaled multireference configuration-interaction method to study Be and Be-like cations' (B, C, N, O, Mg) Auger resonances 1 s 2 s 2 2 p <…
2012; American Physical Society; Volume: 85; Issue: 3 Linguagem: Inglês
10.1103/physreva.85.032515
ISSN1538-4446
AutoresSong Bin Zhang, Danny L. Yeager,
Tópico(s)Inorganic Fluorides and Related Compounds
ResumoA complex-scaled multireference configuration interaction method (CMR-CI) is proposed, which employs the multireference orbitals optimized with complex-scaled multiconfiguration self-consistent field for the specific state. First applications for the 1$s$2${s}^{2}$2$p$ ${}^{1,3}$$\phantom{\rule{-0.16em}{0ex}}{P}^{\mathrm{o}}$ Auger resonances of Be and Be-like cations (B, C, N, O, Mg) show that present results agree very well with the available experimental and theoretical results. For example, our CMR-CI 1$s$2${s}^{2}$2$\phantom{\rule{-0.16em}{0ex}}p$ ${}^{1}\phantom{\rule{-0.16em}{0ex}}{P}^{\mathrm{o}}$ resonance position and linewidth for C${}^{2+}$ are (294.031 eV, 61.5 meV), which is in excellent agreement with the high-resolution advanced light source latest experiment result (293.94 $\ifmmode\pm\else\textpm\fi{}$ 0.03 eV, 65 $\ifmmode\pm\else\textpm\fi{}$ 12 meV) [Scully et al., J. Phys. B 38, 1967 (2005)]. Our calculations show that this CMR-CI method is a practical and important tool to study resonant states.
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