Dissociation of HBr in Water Clusters Based on a Hybrid Density Functional Approach

The dissociation of acidic molecules within a microscopic water environment is crucial for understanding intermolecular interactions such as hydrogen bonding. This study explores the optimal configurations of HBr(H2O)n=1–7 using hybrid density functional theory. According to the different mixed cluster structures, the corresponding HBr bond lengths, single-point energies, and introduced proton-transfer parameters are computed and analyzed. The findings indicate that a minimum of three water molecules is necessary for the dissociation of HBr. Subsequently, this conclusion is reinforced through the decomposition of energy components between the acid molecule and water clusters, calculation of hydrogen bonding energies, and analysis of vibrational infrared spectroscopy.