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Citation: YANG Zhong-Zhi, LIU Yong-Jun. Calculation of the 9 Low-Energy Sructures of (H₂O)₁₁ Clusters Using the Accurate Ab Initio Method and the ABEEM/MM Model[J]. Acta Physico-Chimica Sinica, ;2009, 25(05): 928-934. doi: 10.3866/PKU.WHXB20090522 shu

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

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 Date: 3 December 2008
Available Online: 18 March 2009

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 od 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.
- Ab initio method,
- ABEEM/MM,
- Lowest-energy structure,
- Binding energy,
- Water cluster
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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

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通讯作者: 陈斌, bchen63@163.com

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