Weakly bound finite systems: (4He)N–Rb2(3Σu), clustering structures from a quantum Monte Carlo approach

Department of Chemistry2024-11-0920120953-898410.1088/0953-8984/24/10/1040142-s2.0-84857397083http://dx.doi.org/10.1088/0953-8984/24/10/104014https://hdl.handle.net/20.500.14288/13358We report here (He-4)(N)-Rb-2((3)Sigma(u)) complexes, 2 <= N <= 20, analysed through a quantum diffusion Monte Carlo stochastic approach. The calculations show that the spin stretched dimer molecule is bound outside the pure He sub-complex, due to the stronger He-He potential as compared with the He-Rb-2 interaction, while the rare gas atom moiety presents, in turn, a shell-like structure with ten He adatoms completing the first shell. Our results agree with previous findings on this and similarly weakly interacting systems.PhysicsCondensed matterWeakly bound finite systems: (4He)N–Rb2(3Σu), clustering structures from a quantum Monte Carlo approachJournal Article1361-648X301176300017Q39867