Ab initio study of complexes pairing HRgX and H2 (Rg = Ar, Kr and X = F, Cl, CN)

MP2/aug-cc-pVTZ calculations are used to analyze the interaction between hydrogen molecule and rare gas containing compounds HRgX (Rg = Ar, Kr and X = F, Cl, CN). One T-shape C2v minima are located on the potential energy surface of each complex. Binding energies of the complexes corrected with BSSE are in the range of 1.3–2.9 kJ/mol at the MP2/aug-cc-pVTZ computational level, being the H2⋯HArF the most strongly bound and H2⋯HKrCN the least. Blue shift of H–Rg stretching frequencies within each subunit caused by complexation is predicted in the range of 30–200 cm−1. The atoms in molecules (AIM) theory was applied in order to analyze the physical nature of the stabilization of these complexes.