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应用高水平的从头计算方法和ABEEM/MM模型,研究了水合氢离子团簇H3O+(H2O)n(n=1～6),优化得到了低能构象,探讨了其结合能和稳定性,显示出H3O+(H2O)3局域结构的优势存在.对H3O+(H2O)6VIa团簇的ABEEM电荷分布进行分析,表明第一水合层水分子与水合氢离子之间的氢键相互作用要明显强于与第二水层水分子的氢键相互作用.研究结果表明,ABEEM/MM方法计算的结果和从头算得到的结果存在很好的一致性.
Using high-level ab initio method and ABEEM / MM model, the hydronium ion cluster H3O + (H2O) n (n = 1-6) was optimized and the low energy conformation was obtained. The binding energy and stability of the cluster were discussed. H3O + (H2O) 3 has the advantage of local structure.Analysis of the ABEEM charge distribution of H3O + (H2O) 6VIa clusters shows that the hydrogen bonding interaction between the first hydration layer and hydronium ion is stronger than the Hydrogen bond interactions of water molecules in the second aquifer.The results show that there is a good agreement between the results calculated by the ABEEM / MM method and the ab initio calculations.