LiH−(2Σ+) attached to small clusters of 4He: A stochastic analysis

Graphical abstract: 3D view of the cluster LiH∧--He8. The three-dimensional probability densities come from DMC calculations. The He isosurface (cyan) contains about the 95% of the total He density, while the Li (orange) and H (grey) isosurfaces include respectively about the 66% and 64% of their own total density. Highlights: ► Binding strength and spatial features of small 4He clusters doped by LiH− have been studied. ► The latter is found to be very weakly bound to either one or several bosonic He atoms. ► The calculations show that anionic partners experienced repulsive interactions with He atoms. ► The shallow, attractive wells are responsible for weakly binding the dopant. - Abstract: Diffusion Monte Carlo (DMC), after Variational Monte Carlo (VMC), calculations are carried out to assess the possible binding and the spatial collocation of the negatively charged LiH− molecule as a single dopant in small clusters of 4He. The number of cluster adatoms is extended to N = 15 and the bosonic, quantum solvent is found to stabilize as a nearly independent cluster with the dopant molecule sitting on its surface. The spatial features displayed by such weakly bound series of complexes are discussed and analyzed.