Hartree-Fock Computation of Subshell Properties in Carbon and Its Singly Charged Ion

Abstract: A comparative analysis of the carbon atom (C) and its singly charged ion (C⁺) is conducted within the framework of the Hartree-Fock approximation. Focusing on the ground-state properties of the 1s and 2s subshells. The study includes one- and two-particle radial distributions, inter-electronic distribution functions, expectation values of radial and inter-electronic distances, and energy components. The results show substantial contraction and stabilization in the ionized 2s shell while there are negligible effects on the 1s shell. These results provide insight into the response of the different orbital shells to ionization in a light atomic species and are in good agreement with earlier results published. All computations were performed using a numerical implementation of the Hartree-Fock method in Mathcad 15. Keywords: Hartree-Fock, cation of the carbon atom, radial density function, inter-electronic distribution, subshell energy analysis. Title: Hartree-Fock Computation of Subshell Properties in Carbon and Its Singly Charged Ion Author: Ahmed Jammel Mahdi, Qassim Shamkhi AL-Khafaji International Journal of Novel Research in Physics Chemistry & Mathematics ISSN 2394-9651 Vol. 12, Issue 1, January 2025 - April 2025 Page No: 80-85 Novelty Journals Website: www.noveltyjournals.com Published Date: 19-April-2025 DOI: https://doi.org/10.5281/zenodo.15257262 Paper Download Link (Source) https://www.noveltyjournals.com/upload/paper/Hartree-Fock%20Computation%20of%20Subshell%20Properties-19042025-2.pdf