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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (18): 2074-2080. 上一篇    下一篇

研究论文

水合氢离子团簇从头算和ABEEM/MM的理论研究

杨忠志* 孟祥凤 赵东霞 宫利东   

  1. (辽宁师范大学化学化工学院 大连 116029)
  • 投稿日期:2008-11-24 修回日期:2009-01-05 发布日期:2009-12-31
  • 通讯作者: 杨忠志

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

Yang, Zhongzhi* Meng, Xiangfeng Zhao, Dongxia Gong, Lidong   

  1. (School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China)
  • Received:2008-11-24 Revised:2009-01-05 Published:2009-12-31
  • Contact: Yang, Zhongzhi

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1829

被引次数

24

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.

关键词: 水合氢离子, 从头计算方法, ABEEM/MM模型

A high level ab initio method and an ABEEM/MM model had been applied to study the hydronium 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.

Key words: hydronium ion cluster, ab initio method, ABEEM/MM model