Formation of rubidium dimers on the surface of helium clusters: a first step through quantum molecular dynamics simulations

摘要

Starting with separated atoms on the surface of helium clusters He-4 N, and as a first step to assess the formation of rubidium dimers Rb-2 in the triplet state, we perform Path Integral Molecular Dynamics simulations in the NVT canonical ensemble. Based on an accurate potential energy surface (PES) for the He-Rb-2 ((3)Sigma(+)(u)) interaction [Guillon et al., J. Chem. Phys. 136, 174307 (2012)], the total PES is analytically described as the addition of pair interactions. The i-PI code [Ceriotti et al., Comput. Phys. Commun. 1 8 5, 1019 (2014)] was used to perform the simulations. At a temperature of 2 K, clusters containing up to N = 70 helium atoms, with a number up to 200 beads per particle to describe quantum effects, were considered.