Theoretical studies on rare gas clusters

Abstract

Clusters of rare-gas atoms are interesting from two opposite perspectives. Experimentally, they are difficult to observe. They are mainly found in coolants in nuclear reactors and in molecular beam experiments. Theoretically, binding energies of rare-gas clusters have proved difficult to compute as the nature of interaction is very weak (van der Waals type). Rare-gas dimers however have recently attracted much theoretical attention, including use of Density Functional Theory (DFT). For example, it is known that the widely used B3LYP functional completely fails to describe interaction between rare gas atoms. A lot of studies explored alternative functional or methods to address this lacuna. newline