A theoretical study of H–Ar–Cl

Abstract

Ab initio calculations at the B3LYP and MP4(SDQ) levels of theory were performed on the noble gas-containing compound H–Ar–Cl. The calculations indicate that the molecule should be metastable with an activation barrier of 73.0 kJ mol−1 for the lowest-energy fragmentation to HCl and Ar. Similar calculations on H–He–Cl and H–Ne–Cl failed to locate stable species. This result suggests that it should be possible to generate and observe H–Ar–Cl at sufficiently low temperatures.