Investigation of electronic structure of a lithium atom confined by a finite spherical cavity

Özmen, Ayhan; Çaklr, Bekir; Demir, Celalettin; Yakar, Yusuf

doi:10.1016/j.physb.2023.414775

Cited by 2 publications

(1 citation statement)

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“…We have mentioned one example where the electronic structure of atoms is altered by hard confinement. Several examples of these systems exist [11][12][13][14][15]. Confinement imposed by soft walls is another important model potential for studying the electronic structure of confined atoms and molecules, although this confinement is not considered in this article [16][17][18][19][20][21][22][23].…”

Section: Introductionmentioning

confidence: 99%

Electron density analysis of two-electron systems confined by prolate spheroids with hard walls

Yanajara-Parra,

Corella-Madueño,

Adrián Duarte-Alcaraz

et al. 2024

J. Phys. Commun.

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The electron density of two-electron systems, He and H2, was analyzed when prolate spheroids with hard walls confine these systems. For this purpose, Hartree-Fock equations were solved using Roothaan's approach with a basis set defined in prolate spheroidal coordinates imposing Dirichlet boundary conditions. Total energy, its components, and orbital energies were analyzed for several confinements, and some of these results were compared with those reported by other authors to test the performance of the proposed approach. For both systems, the electron density exhibits a maximum value out of the nuclear region for extreme confinements. The chemical bond for H2 was analyzed through the concepts of the quantum theory of atoms in molecules, concluding that the chemical bond of this molecule disappears under extreme conditions. For this system, estimations of the correlation energy indicate that this is a small contribution to the total energy, and the Hartree-Fock method contains the necessary elements to describe the chemical bond for strong confinements.

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