A theoretical study of H-Ar-Cl

摘要

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 results suggests that is should be possible to generate and observe H-Ar-Cl at sufficiently low temperatures.