Atomic Screening Constants from SCF Functions

Abstract

The self‐consistent‐field function for atoms with 2 to 36 electrons are computed with a minimal basis set of Slater‐type orbitals. The orbital exponent of the atomic orbitals are optimized as to ensure the energy minimum. The analysis of the optimized orbital exponents allows us to obtain simple and accurate rules for the 1s, 2s, 3s, 4s, 2p, 3p, 4p, and 3d electronic screening constants. These rules are compared with those proposed by Slater and reveal the need of accounting for the screening due to the outside electrons. The analysis of the screening constants (and orbital exponents) is extended to the excited states of the groundstate configuration and to the positive ions.