Two-electron atomic systems. A simple method for calculating the ground state near the nucleus. Some applications

TL;DR

This paper introduces a simple variational method using hyperspherical coordinates and specialized basis functions to accurately calculate the ground state of two-electron atoms near the nucleus, emphasizing near-nucleus behavior.

Contribution

The paper presents a novel variational approach that simplifies calculations by reducing matrix elements to one-dimensional integrals and incorporates the correct near-nucleus wave function behavior.

Findings

Calculated properties of helium and helium-like ions near the nucleus.

Presented specific Fock expansion coefficients with tables and graphs.

Validated the method's effectiveness for near-nucleus electronic structure.

Abstract

A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation, all matrix elements of which are reduced to a numerical calculation of one-dimensional integrals. Distinctive features of the method are: The use of the hyperspherical coordinate system. The inclusion of logarithms of the hyperspherical radius $R$ in the basis functions, similar to the Fock expansion. Using a special basis function including the leading angular Fock coefficients to provide the correct behavior of the wave function near the nucleus. The main numerical parameters characterizing the properties of the helium atom and a number of helium-like ions near the nucleus are calculated and presented in tables. Among others, the specific coefficients $a_{21}$ of the Fock expansion, which can only be calculated using a wave function with the correct behavior near the nucleus, are presented in table and graphs.