Evaluation of the 1s and 2s Subshell Properties of Fluorine and Neon Atoms and Their positive Ions Using the Hartree-Fock Approximation

Abstract

This is a comparative Hartree-Fock study of the atomic model systems Fluorine (F) and Neon (Ne), also the respective singly charged ions (F⁺ and Ne⁺), and considers the ground-state situations configurations of the 1s and 2s subshells. In particular, This study evaluates one- and two-particle radial density distributions, inter-electronic distribution functions, and expectation values of both radial and inter-electronic distances, along with their standard deviations. This study will also examine the kinetic energy, electron-nucleus attraction energy, electron–electron repulsion energy, and total Hartree-Fock energy. The results reveal significant spatial contraction and energetic stabilization in the 2s subshell following ionization, but not in the 1s subshell. The results presented here show the differential sensitivity to ionization of core and valence shells in a medium-light atomic system and and are consistent with previously reported results. All calculations were conducted using a self-consistent field implementation of the Hartree-Fock method in Mathcad 15, with Slater-type orbitals expressed in atomic units.