物理化学学报 >> 2009, Vol. 25 >> Issue (05): 928-934.doi: 10.3866/PKU.WHXB20090522

研究论文 上一篇    下一篇

精密从头算与ABEEM/MM模型对水团簇(H2O)11 9种低能结构的计算

杨忠志 刘永军   

  1. 辽宁师范大学化学化工学院, 辽宁 大连 116029; 辽宁师范大学物理与电子技术学院, 辽宁 大连 116029
  • 收稿日期:2008-12-03 修回日期:2009-02-12 发布日期:2009-05-04
  • 通讯作者: 杨忠志 E-mail:zzyang@lnnu.edu.cn

Calculation of the 9 Low-Energy Sructures of (H2O)11 Clusters Using the Accurate Ab Initio Method and the ABEEM/MM Model

YANG Zhong-Zhi, LIU Yong-Jun   

  1. College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China; College of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China
  • Received:2008-12-03 Revised:2009-02-12 Published:2009-05-04
  • Contact: YANG Zhong-Zhi E-mail:zzyang@lnnu.edu.cn

摘要:

用精密从头算方法研究了(H2O)11的9种低能异构体的性质, 包括优化的几何结构、结合能、偶极矩和氢键个数等, 并且得出了515-a是(H2O)11的全局最低能结构. 同时, 也用ABEEM/MM(atom bond electronegativity equalization method/molecular mechanics) 模型研究了这些性质, 与从头算的结果进行了比较, 得到了相符合的结果. 这显示了ABEEM/MM模型在描述中等大小的水分子团簇结构上是成功的.

关键词: 从头算方法, ABEEM/MM, 最低能结构, 结合能, 水分子团簇

Abstract:

Global minimum of (H2O)11 obtained fromfive empirical water models (SPC/E, TIP3P, TIP4P, POL3 and TIM2-F) and the ab initio method are different and controversial. We studied properties of nine low-energy isomers of (H2O)11 with the accurate ab initio method. We calculated optimized geometrical structures, binding energies, the dipole moment of (H2O)11 and H-bond number and found that the 515-a structure was the global minimumof (H2O)11. We also studied the properties of (H2O)11 with the ABEEM/MM (atom bond electronegativity equalization method/molecular mechanics) model and its results are in good agreement with those from the ab initio method. This work shows that the ABEEM/MMmodel is quite successful in describing medium-sized water cluster structures.

Key words: Ab initio method, ABEEM/MM, Lowest-energy structure, Binding energy, Water cluster

MSC2000: 

  • O641