Following from our work on triply excited hollow resonances in threeelectron atomic systems, a density functional theory (DFT)-based formalism is employed to investigate similar resonances in the Li-isoelectronic series (Z = 4-10). A combination of the work-function-based local nonvariational exchange potential and the popular gradient plus Laplacian-included Lee-Yang-Parr correlation energy functional is used. The generalized pseudospectral method provides nonuniform and optimal spatial discretization of the radial Kohn-Sham equation. First, all the eight n = 2 intrashell states of B 2+ , N 4+ and F 6+ are presented, which are relatively less studied in the literature compared to the remaining four members. Then calculations are performed for the eight 2l2l nl (3 n 6) hollow resonance series, namely 2s 2 ns 2 S e , 2s 2 np 2 P o , 2s 2 nd 2 D e , 2s2pns 4 P o , 2s2pnp 4 D e , 2p 2 ns 4 P e , 2p 2 np 4 D o and 2p 2 ns 2 D e , of all the seven positive ions. Next, as an illustration, higher resonance positions of the 2s 2 ns 2 S e series are calculated for all the ions with a maximum of n = 25. The calculated excitation energies are in excellent agreement with the available literature data (for the n = 2 intrashell states the deviation is within 0.125% and excepting only one case, the same for the resonance series is well below 0.5%). With an increase in Z, the deviations tend to decrease. Radial densities are also presented for some of the selected states. The only result available in the literature for the lower resonances (corresponding to a maximum of n = 17) have been reported very recently. The n > 16 (17 for F 6+ ) resonances are examined here for the first time. This gives a promising viable and general DFT scheme for the accurate calculation of these and other hollow resonances in many-electron atoms.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.