水合氢离子团簇从头算和ABEEM/MM的理论研究  

Theoretical Study on Hydronium Ion Clusters by ab initio Calculation and ABEEM/MM Model

作　　者：杨忠志[1] 孟祥凤[1] 赵东霞[1] 宫利东[1] 

机构地区：[1]辽宁师范大学化学化工学院,大连116029

出　　处：《化学学报》2009年第18期2074-2080,共7页Acta Chimica Sinica

基　　金：国家自然科学基金(Nos20633050;20703022);辽宁省教育厅(NosLNET RC0503;2008S133;2007T091;20060494)资助项目

摘　　要：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.A high level ab initio method and an ABEEM/MM model had been applied to study the hy- dronium ion clusters H3O^＋（H2O）n （n= 1 ～6）. The low energy geometries had been optimized and the binding energy and the stability had been discussed, revealing the preponderant existence of the local structure of the H3O^＋（H2O）3 cluster. The charge distribution of H3O^＋（H2O）6VIa has also been analyzed, indicating that the strength of H-bonds of the first solvation shell with the hydronium ion is stronger than that with the second solvation shell. The results of the ABEEM/MM model are well coincident with those from ab initio method.

关 键 词：水合氢离子 从头计算方法 ABEEM/MM模型 

分 类 号：O641.1[理学—物理化学]