A computational study of the weakly bound dimers XBeH⋯HArF (X=H, F, Cl and Br)

An ab initio computational study of the properties of four linear dihydrogen-bonded complexes formed between the recently discovered argon-containing compound HArF and the XBeH (X=H, F, Cl and Br) molecules was undertaken at the MP2(full)/6-31++G(d,p) level of theory. The calculated complexation energy at G2MP2 level show that stability of complexes decreases as HBeH⋯HArF > BrBeH⋯HArF > ClBeH⋯HArF > FBeH⋯HArF. Atom in molecule (AIM) analysis is used to discuss effect of substitution on the H⋯H bond length.