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

Abstract

We 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.