Density functional theory calculations of one electron Rydberg states in Li atom

Abstract

It is shown by comparison with the available time-dependent coupled Hartree-Fock calculations that the self-interaction-corrected local spin-density functional theory, with correlation energy, provides an accurate description of the transition energy and the radial expectation values < R⁻¹ > and < R >, for the Rydberg states (n=2-8) of Li(1s²nl¹) atom. A simple criterion is proposed to define the percentage of Rydberg character of a valence ns orbital.