THEORETICAL INVESTIGATION OF THE M$^{+}$-RG$_{2}$ (M = ALKALINE EARTH METAL; RG = RARE GAS) COMPLEXES

Abstract

Metal cation rare gas complexes provide an expectedly simple system with which to investigate intermolecular interactions. Despite this, we have previously found the M$^{+}$-RG (M = alkaline earth metal) complexes to very complicated systems, with the complexes of the heavier rare gases displaying surprisingly large degrees of chemical character., \textbf{2000}, \textit{114}, 7631.}$^,$, \textbf{2010}, \textit{132}, 054302.}$^,$, \textbf{2009}, \textit{130}, 194305.} Here we extend these studies by examining the nature of these interactions with increasing degrees of solvation through investigating the M$^{+}$-RG$_2$ complexes using high level \textit{ab initio} techniques. Intriguing trends in the geometries and dissociation energies of these complexes have been observed and are rationalized.