English

Ground and excited states of Li$^-$, Be$^-$ through a density-based approach

Chemical Physics 2015-05-18 v1

Abstract

Density functional calculations are performed for ground [He]2s2^2 1^1Se^e, and three metastable bound excited states, 1s2s2p2^2 5^5Pe^e, 1s2p3^3 5^5So^o, 1s2s2p3p 5^5Pe^e of Li^- and [He]2s2p2^2 4^4Pe^e, [He]2p3^3 4^4So^o, 1s2s2p3^3 6^6So^o 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 (1s2s2p2^2 5^5Pe^e \to1s2p3^3 5^5So^o of Li^-, [He]2s2p2^2 4^4Pe^e \to [He]2p3^3 4^4So^o 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 5^5P 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