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

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

2010-01-27

arxiv.org/abs/1001.4869v1

Chemical Physics Letters, 445, 355 (2007)

Physics

Chemical Physics

12 pages, 35 refs

Scientific paper

Density functional calculations are performed for ground [He]2s$^2$ $^1$S$^e$, and three metastable bound excited states, 1s2s2p$^2$ $^5$P$^e$, 1s2p$^3$ $^5$S$^o$, 1s2s2p3p $^5$P$^e$ of Li$^-$ and [He]2s2p$^2$ $^4$P$^e$, [He]2p$^3$ $^4$S$^o$, 1s2s2p$^3$ $^6$S$^o$ 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 (1s2s2p$^2$ $^5$P$^e \to$1s2p$^3$ $^5$S$^o$ of Li$^-$, [He]2s2p$^2$ $^4$P$^e \to$ [He]2p$^3$ $^4$S$^o$ 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 $^5$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.

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