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.

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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

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article

Spin-polarized alkali-metal trimers revisited

Jiří Klimeš, Pavel Soldán
The Journal of Chemical Physics
Advanced Chemical Physics Studies
article

Spin-polarized alkali-metal trimers revisited

Jiří Klimeš, Pavel Soldán
article en

Abstract

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.

The Journal of Chemical PhysicsVol. 162(21)
Charles University (CZ)
European Commission, Ministerstvo Školství, Mládeže a Tělovýchovy
Openalex Percentile: Top 91%
Advanced Chemical Physics Studies
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