Structure, temperature effect and bonding order analysis of hydrated bromide clusters

Halide ions have been received intense interest in charactering and understanding their implications in atmospheric chemistry since they are related to the ozone destruction in the stratosphere. In the current study, structures, thermodynamic properties, and spectroscopic signatures of hydrated bromide Br−(H2O)n (n = 1-8) clusters are thoroughly studied and compared with available studies, the new global minima were observed for the larger size Br−(H2O)7,8 clusters. The numbers of isomer increase with the increasing water molecules, considering the growing complexity, the isomer populations of each size clusters are provided under a wide temperature range, it was shown that different type of structures possess different temperature dependences. In addition, the bond order of different bond types of hydrated bromide has been systematically investigated for the first time.