Spin-polarized alkali-metal trimers revisited

2025/05/22 by Klimeš, Jiří, Soldán, Pavel
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences

paper · doi:10.48550/arxiv.2505.16489

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 R_{\rm eq}(\rm Li₃) = 3.100 Å, R_{\rm eq}(\rm Na₃) = 4.353 Å, R_{\rm eq}(\rm K₃) = 4.996 Å, R_{\rm eq}(\rm Rb₃) = 5.391 Å, and R_{\rm eq}(\rm Cs₃) = 5.730 Å 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.

Citations

• Structure determination of alkali trimers on helium nanodroplets through laser-induced Coulomb explosion
• A diagnostic for determining the quality of single-reference electron correlation methods

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