Prediction of Superhalogen-Stabilized Noble Gas Compounds

The discovery of HArF has generated renewed interest in the chemistry of noble gases, particularly their hydrides. Though many weak complexes of noble gases bound by van der Waals interactions are known, the number of halogenated noble gas compounds, HNgX (Ng = noble gas; X = halogen), where the noble gas atom is chemically bound, is limited. These molecules are metastable, and their specialty is that there is substantial ionic bonding between the noble gas atom and the halogen atom. In this Letter, it is shown using density functional theory and second-order Møller-Plesset perturbation theory that by replacing the halogen atoms by superhalogens (Y), whose electron affinities are much larger than those of halogens, more ionic bonds between Ng and Y can be attained. Moreover, the superhalogen-containing noble gas hydrides, HNgY, are more stable compared to their halogenated counterparts.