Singlet vs. triplet interelectronic repulsion in confined atoms
Abstract
Hund's multiplicity rule invariably holds for the ground configurations of few-electron atoms as well as those of multi-electron quantum dots. However, the ordering of the corresponding interelectronic repulsions exhibits a reversal in the former but not in the latter system, upon varying the system parameters. Here, we investigate the transition between these two types of behaviour by studying few-electron atoms confined in spherical cavities. "Counter-intuitive" ordering of the interelectronic repulsions is confirmed when the nuclear charge is low enough and the cavity radius is large enough.
- Publication:
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Chemical Physics Letters
- Pub Date:
- June 2018
- DOI:
- 10.1016/j.cplett.2018.04.060
- Bibcode:
- 2018CPL...702..106S
- Keywords:
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- Hund's rule;
- Confined open-shell atoms;
- Interelectronic repulsion