Absolute term energy of core-excited doublet states of lithium

Abstract

Thirteen core-excited lithium doublet states of the P, P', D, and D' symmetries are calculated with a multiconSguration-interaction wave function. A variation method is used for the bound states whereas the saddle-point and saddle-point complex-rotation methods are used for the autoionizing states. A restricted variation method is used for the saturated wave functions. Fine structures, relativistic corrections, and mass polarization corrections are calculated. The quantum electrodynamic corrections are also estimated. The absolute term energy is predicted with an uncertainty which is much smaller than that in the literature. Among these core-excited states, ten doublet-doublet transitions and one doubletquartet transition have been measured. The largest error bar for the transition energy has been 6.2 cm whereas others range from 0.5 to 3.3 cm . Our predicted transition wavelengths agree with the experiment for 10 of the 11 transitions. The only discrepancy is about 2 cm . In the case where there is a disagreement between different experiments, our results show a clear preference in the comparison. The transition rates calculated in this work suggest that other spectral lines may &iso be observed in future experiments.

Inner-shell excitation of open-shell atoms: a spin-dependent localized Hartree–Fock density-functional approach

“…Both experimental [27,28,29,30,31,32,33,34,35] and theoretical data [36,37,38,39,40,41,42,43,44,45,46,47,48,49] are abundant. In TABLE I to TABLE III we present the total and excitation energies of our calculations with PW and LYP correlation potentials and energy functionals for inner-shell excited states 1s2sns 2,4 S (n = 2 ∼ 8), 1s2snp 2,4 P (n = 2 ∼ 8), and 1s2p 2 2 S, 2,4 P , and 2 D, respectively.…”

“…In TABLE I to TABLE III we present the total and excitation energies of our calculations with PW and LYP correlation potentials and energy functionals for inner-shell excited states 1s2sns 2,4 S (n = 2 ∼ 8), 1s2snp 2,4 P (n = 2 ∼ 8), and 1s2p 2 2 S, 2,4 P , and 2 D, respectively. For comparison we also list in these tables representative experimental data [29,31,34] as well as theoretical results obtained from calculations using density work-functional formalism (WF) [36], saddlepoint complex-rotation (SPCR) [37,38,39,40], extensive configuration-interaction calculation (ECI) [43,44,45,46], and Rayleigh-Ritz variational method (RRV) [49].…”

6Pe—6Po transitions in boron-like ions with Z = 8–13

“…The explicit expressions of the restricted variational calculation were given in [15,16] and they will not be repeated here. , .…”

High-precision calculations of the hyperfine constants and some selected transition energies for the low-lying 4 S levels of the lithium atom

“…The excited quartet levels of the lithium atom have attracted considerable experimental and theoretical attention, though these levels have been studied significantly less extensively than both the ground state and some of the low‐lying excited levels of various symmetries for this atomic system …”