Mg impurity in helium droplets

Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure He-4 clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)1 that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure He-3 clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p P-1(1) <- 3s(2) S-1(0) transition. (C) 2012 American Institute of Physics. [doi:10.1063/1.3675919]