Spin-polarized alkali-metal trimers revisited
Homonuclear spin-polarized alkali-metal trimers in their lowest-lying electronic state are investigated theoretically. Their equilibrium geometries and binding energies are determined with the state-of-the-art quantum chemical methods at three levels of approximation. The equilibrium geometries obtained Req(Li3) = 3.100 Å, Req(Na3) = 4.353 Å, Req(K3) = 4.996 Å, Req(Rb3) = 5.391 Å, and Req(Cs3) = 5.730 Å are compared to the other theoretical results and also to the very recent experimental results obtained through the laser-induced Coulomb explosion. Further theoretical studies are proposed, which could help with better interpretation of the experimental results for the sodium and cesium trimers.
Authors
- Jiří Klimeš (ORCID: https://orcid.org/0000-0003-4969-1343)
- Pavel Soldán (ORCID: https://orcid.org/0000-0002-6281-7599)
Institutions
- Charles University (CZ)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2025-06-02
- DOI
- https://doi.org/10.1063/5.0268633
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- European Commission
- Ministerstvo Školství, Mládeže a Tělovýchovy