Theoretical Study of Rb2 in HeN: Potential Energy Surface and Monte Carlo Simulations

An analytical potential energy surface for a rigid Rb-2 in the (3)Sigma(+)(u) state interacting with one helium atom based on accurate ab initio computations is proposed. This 2-dimensional potential is used, together with the pair approximation approach, to investigate Rb-2 attached to small helium clusters He-N with N = 1-6, 12, and 20 by means of quantum Monte Carlo studies. The limit of large clusters is approximated by a flat helium surface. The relative orientation of the dialkali axis and the helium surface is found to be parallel. Dynamical investigations of the pendular and of the in-plane rotation of the rigid Rb-2 molecule on the surface are presented.