Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (05): 928-934.doi: 10.3866/PKU.WHXB20090522

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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

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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