Hydrogen bonding interaction in complexes of hydronium ion with selective chemical species

The structure and hydrogen bonding in dimer cation systems of H3O+ with some chemical species have been studied using DFT/B3LYP and MP2 with 6-311++G(d,p) basis set, and CCSD/aug-cc-pVTZ methods. The order of binding energies of the studied system, (H3O⋯AB)+, as calculated with UCCSD(T)/aug-cc-pVTZ method follow an order: HCN > H2O > HOO > OH > SH > HF > HBr > HCl > ON > NO. The structure of (H3O⋯AB)+ can be described as a hydrogen-bonded complex of H3O+ with AB in which the hydrogen atom from H3O+ makes a hydrogen bond with A-atom of AB species.