Ground and excited states of Li$^-$, Be$^-$ through a density-based approach
Abstract
Density functional calculations are performed for ground [He]2s S, and three metastable bound excited states, 1s2s2p P, 1s2p S, 1s2s2p3p P of Li and [He]2s2p P, [He]2p S, 1s2s2p S of Be each. The work-function-based exchange potential is used, while the correlation effects are included by employing the Lee-Yang-Parr potential. The relevant nonrelativistic KS equation is solved by means of a generalized pseudospectral discretization scheme offering nonuniform and optimal spatial grid. Computed total energies, radial densities, selected density moments, as well as two transition wavelengths (1s2s2p P1s2p S of Li, [He]2s2p P [He]2p S of Be) show reasonably good agreement with the available theoretical and experimental data. The term energies show an absolute deviation of 0.007--0.171% with the largest deviation being observed for the even-parity P state of Li. The transition wavelengths of Li, Be are calculated within 0.891 and 0.438% of the experimental values. This offers a simple practical route towards accurate reliable calculation of excited states of anions within density functional theory.
Keywords
Cite
@article{arxiv.1001.4869,
title = {Ground and excited states of Li$^-$, Be$^-$ through a density-based approach},
author = {Amlan K. Roy and Abraham F. Jalbout},
journal= {arXiv preprint arXiv:1001.4869},
year = {2015}
}
Comments
12 pages, 35 refs