Chemical Physics Letters 695 (2018) 119–124 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Potential energy surfaces of the low-lying electronic states of the Li + LiCs system a,⇑ a b a, P. Jasik , T. Kilich , J. Kozicki , J.E. Sienkiewicz Faculty of Applied Physics and Mathematics, Gdan ´sk University of Technology, Gdan ´sk, Poland Faculty of Civil and Environmental Engineering, Gdan ´sk University of Technology, Gdan ´sk, Poland article i nfo abstract Article history: Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global Received 16 November 2017 minima of the ground and ﬁrst excited doublet states of the trimer are found and Born-Oppenheimer In ﬁnal form 1 February 2018 potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these Available online 3 February 2018 states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces of the Li Cs molecule in the global minimum are investigated. Dimer- Keywords: atom interactions are found to be strongly attractive and may be important in the experiments, particu- Potential energy surfaces larly involving cold alkali polar
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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