Theoretical study on radii of neutral atoms and singly charged negative ions

Abstract

Systematic theoretical calculations of the ground state of atomic radii and singly charged negative ionic radii for elements with 1 ≤ Z ≤ 118 have been performed in a multi-configuration Dirac–Hartree–Fock method including all relativistic effects. Three radii of atoms and singly charged negative ions are computed in this work. They are the radii of the maximum radial charge density of every subshell, the total mean radius and total mean spherical radius based on the total charge density. Results are compared with the radii of the maximum radial charge density calculated by Waber et al. and the experimental ionic radii from Shannon. This work is the first systematic study of singly charged negative ionic radii for all elements in the periodic table (if the corresponding singly charged negative ion exists).