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Spin-polarized alkali-metal trimers revisited

Chemical Physics 2025-05-23 v1

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)=3.100R_{\rm eq}({\rm Li}_3) = 3.100 \r{A}, Req(Na3)=4.353R_{\rm eq}({\rm Na}_3) = 4.353 \r{A}, Req(K3)=4.996R_{\rm eq}({\rm K}_3) = 4.996 \r{A}, Req(Rb3)=5.391R_{\rm eq}({\rm Rb}_3) = 5.391 \r{A}, and Req(Cs3)=5.730R_{\rm eq}({\rm Cs}_3) = 5.730 \r{A} are compared to the other theoretical results and also with 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.

Keywords

Cite

@article{arxiv.2505.16489,
  title  = {Spin-polarized alkali-metal trimers revisited},
  author = {Jiří Klimeš and Pavel Soldán},
  journal= {arXiv preprint arXiv:2505.16489},
  year   = {2025}
}