Theoretical investigation of the weakly dihydrogen bonded dimers H2 − nXnAlH⋯HArF and H2 − nXnAlH⋯HKrF (n = 0-2; X = F, Cl)

An ab initio computational study of the properties of the dihydrogen-bonded complexes of H2 − nXnAlH (n = 0-2; X = F, Cl) with the rare gas (Rg) compounds HArF and HKrF was carried out at the MP2(full)/6-311++G(2d,2p) level of theory. For all the studied complexes, we found a low zero-point corrected binding energies. Large red shifts of the H-Rg vibrational stretching frequency in both complexes were predicted. Electrostatic interactions between the individual monomers are also predicted.