Atoms in boxes: from confined atoms to electron-atom scattering

Abstract

We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis set multiplied by a cutoff factor. For confined atoms, where the wall is placed close to the atomic nucleus, we show how the energy of the highest occupied atomic orbital and the static polarizability of helium and neon atoms evolve with the confinement radius. To our knowledge, these are the first confined atom polarizability calculations that include correlation, through the use of time-dependent density-functional theory. By placing the atom in a large spherical box, with a wall outside the electron density, we obtain scattering phase shifts using a recently developed method [M. van Faassen, A. Wasserman, E. Engel, F. Zhang, and K. Burke, Phys. Rev. Lett. {\bf 99}, 043005 (2007)]. We show that the basis set method gives identical results to previously obtained phase shifts for $e$-H and $e$-He${}^{+}$ scattering.

8 pages, 6 figures, submitted to Journal of Chemical Physics

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Cited by in corpus (1)

• Investigating the static dipole polarisability of noble gas atoms confined in impenetrable spheres and shells