Transition metal–noble gas bonding: the next frontier

Recently developed well-tempered model core potentials were reparameterized and used to study the interactions between the coinage metal monohalides and a heavier rare gas atom RgMX (Rg=Ar, Kr, Xe; M=Cu, Ag, Au; X=F, Cl). Geometries and binding energies were calculated for these systems at the MP2 level of theory in order to aid in spectroscopic identification of these compounds.