Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Abstract

Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces of the Li${}_2$Cs molecule in the global minimum are investigated. Dimer-atom interactions are found to be strongly attractive and may be important in the experiments, particularly involving cold alkali polar dimers.

arXiv comment21 pages, 2 tables, 10 figures

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Cited by in corpus (2)

• Electronic structure and rovibrational predissociation of the 2sPi state in KLi
• Optical formation of ultracold NaK${}_2$ ground state molecules