Density functional calculations of the ionic radii of Be⁻, Mg⁻, Ca⁻, Sr⁻, Ba⁻ and some metastable mononegative ions

Abstract

Using the criterion that for the negative monoatomic ions, the location of the minimum in the electrostatic potential V(r) represents the ionic radius r_m, the latter have been calculated for the negative ions H⁻ (2s^{2 1}S), H⁻ (3s^{2 1}S), H⁻ (1s_↓¹2s_↓¹2p_↓^{1 4}P), Li⁻ (1s_↓¹2s_↓12p_↓^{2 5}P), C⁻ (2p_↓²2p_↓^{1 2}D), N⁻ (2p_↓²2p_↓2¹S), Be⁻ (2p_↓^{1 2}P), Mg⁻ (3p_↓¹ 2P), Ca⁻ (4p_↓^{1 2}P), Sr⁻ (5p_↓¹ 2P), and Ba⁻ (6p_↓^{1 2}P), respectively. Quasi-relativistic self-interaction-corrected local-spin-density (SIC-LSD) functional with correlation energy has been used to calculated V(r) for all the ions.