| 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 |
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| 引用本文： | 杨忠志,刘永军.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[J].物理化学学报,2009,25(5):928-934. |
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| 作者姓名： | 杨忠志 刘永军 |
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| 作者单位： | 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 |
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| 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.
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| 关 键 词： | 从头算方法 ABEEM/MM 最低能结构 结合能 水分子团簇 |
| 收稿时间： | 2008-12-03 |
| 修稿时间： | 2009-02-12 |
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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| 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(5):928-934. |
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| Authors: | YANG Zhong-Zhi LIU Yong-Jun |
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| Institution: | 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 |
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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. |
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| Keywords: | Ab initio method ABEEM/MM Lowest-energy structure Binding energy Water cluster |
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