Confinement induced orbital breathing, fusion, fission and re-ordering in semifilled shell atoms

TL;DR

This paper theoretically explores how confinement causes electronic subshells in semifilled shell atoms to undergo dramatic size changes, fusion, fission, and reordering, revealing complex behaviors under spatial restrictions.

Contribution

It introduces the novel concept of confinement-induced orbital breathing, fusion, fission, and reordering in semifilled shell atoms, supported by detailed calculations for various atoms.

Findings

Confinement causes subshells to breathe, fuse, and split.

Orbital reordering occurs under narrowing confinement.

Effects are demonstrated in Li, N, P, and Cr atoms.

Abstract

Alternate contraction and drastic expansion, i.e., `breathing' of electronic subshells, the effects of fusion of two subshells into one subshell and its subsequent fission (splitting) into the original subshells, as well as multiple alteration of the order of subshells in confined semifilled shell atoms with a progressively narrowing confinement are theoretically discovered. The confinement is represented by a repulsive penetrable spherical potential of an inner radius $r_{0}$. The effects are exemplified by calculated data for confined semifilled shell atoms from the second, third and fourth rows of Mendeleev's table - Li, N, P and Cr atoms with semifilled ${2\rm s}^{1}$, ${2\rm p}^{3}$, ${3\rm p}^{3}$ and ${3\rm d}^{5}$ subshells, respectively - for the completeness of the study. The underlying physics behind the discovered effects is explained.