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

Abstract

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.

12 pages, 35 refs

References in corpus (5)

• Calculation of the spiked harmonic oscillators through a generalized pseudospectral method
• Studies on some singular potentials in quantum mechanics
• Calculation of the bound states of power-law and logarithmic potentials through a generalized pseudospectral method
• Studies on the hollow states of atomic lithium by a density functional approach
• Density functional studies on the hollow resonances in Li-isoelectronic sequence (Z=4--10

Cited by in corpus (4)

• Studies on bound-state spectra of Manning-Rosen potential
• Confined H${}^{-}$ ion within a density functional framework
• Studies on the bound-state spectrum of hyperbolic potential
• Information analysis in free and confined harmonic oscillator