利用杂化密度泛函方法B3LYP结合6-311++g(2df,2p)基组研究了(H2O)m(HBr)n(m+n≤4)混合团簇的结构及红外光谱.确定了团簇的稳定结构以及键能,发现分子间以红移氢键的形式结合形成混合团簇,且H2O分子个数为3时HBr发生解离.理论模拟了稳定结构的红外光谱,并分析了红外光谱主要吸收峰所对应的振动模式.通过自然键轨道(NBO)分析发现了红移氢键是由质子供体与质子受体间的超共轭作用决定的. The structure and infrared spectra of mixed clusters of (H2O) m (HBr) n (m + n≤4) were investigated by hybrid density functional theory B3LYP and 6-311 ++ g (2df, 2p) The stable structure of the clusters and the bond energies show that the intermolecular red-shifted hydrogen bonds combine to form mixed clusters, and HBr dissociates when the number of H2O molecules is 3. The infrared spectra of the stable structure are theoretically simulated and analyzed Infrared spectra mainly absorb the corresponding vibrational modes of the peaks. The analysis of NBO shows that the redshift hydrogen bond is determined by the hyperconjugation between the proton donor and the proton acceptor.