Theoretical study on H2Y⋯AgX (X = F, Cl, Br, I; Y = O, S) complexes: Structures, energies and bonding

The H2Y⋯AgX (X = F, Cl, Br, I; Y = O, S) complexes have been investigated by ab initio method. The binding energies of complexes were accurately calculated using the CCSD(T)/CBS method by extrapolation method. The intermolecular interactions in these complexes show partial covalent characters, and the intermolecular interactions in H2S⋯AgX (X = F, Cl, Br, I) complexes are stronger than those in H2O⋯AgX complexes.