Quantum Simulation of Mg$^+$He$_n$ and Ar$^+$He$_n$ Clusters

J. Jiang (1) , Marius Lewerenz (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

We present accurate quantum Monte Carlo calculations of the stability and structure of Mg+Hen and Ar+Hen clusters using accurate many-body potential surfaces derived from high level ab initio calculations and including spin-orbit effects in the case of Ar+. The highly quantum nature of the nuclear motion in these systems leads to significant delocalisation such that no sharp shell closure is found for Mg+ doped helium clusters whereas the interactions are sufficiently strong in Ar+ doped clusters to allow the appearance of magic numbers.

Domaines: Chimie théorique et/ou physique; Chimie-Physique [physics.chem-ph]

J. Jiang, Marius Lewerenz. Quantum Simulation of Mg$^+$He$_n$ and Ar$^+$He$_n$ Clusters. 17th Symposium on Atomic and Surface Physics and Related Topics (SASP 2010), Jan 2010, Obergurgl, Austria. pp.185-188. ⟨hal-00832556⟩