| (H2O)6的稳定结构及异构过程研究 |
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| 引用本文： | 车晓芳,陈宏善.(H2O)6的稳定结构及异构过程研究[J].物理学报,2011,60(4):43601-043601. |
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| 作者姓名： | 车晓芳 陈宏善 |
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| 作者单位： | 西北师范大学物理与电子工程学院,兰州 730070 |
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| 基金项目： | 国家自然科学基金(批准号:20873102),西北师范大学科技创新工程 (批准号:03-62) 资助的课题. |
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| 摘 要： | (H2O)6是形成三维立体结构的最小水分子团簇并具有能量较低的多个稳定异构体.本文利用从头计算方法研究了各稳定结构的异构化过程.(H2O)6的环状结构与最稳定结构的能量差0.31 eV为一个氢键的键能.水分子团簇的异构化是分子间氢键打开或重组的过程,不同异构体之间的转化每次只涉及一个氢键的打开或重组,异构化的能垒高度在0.07—0.21 eV之间.
关键词：
水分子团簇
2O)6')" href="#">(H2O)6
异构化过程
从头计算
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| 关 键 词： | 水分子团簇 (H2O)6 异构化过程 从头计算 |
| 收稿时间： | 6/2/2010 12:00:00 AM |
| 修稿时间： | 7/6/2010 12:00:00 AM |
Low-energy isomers and isomerization of water cluster (H2O)6 |
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| Che Xiao-Fang,Chen Hong-Shan.Low-energy isomers and isomerization of water cluster (H2O)6[J].Acta Physica Sinica,2011,60(4):43601-043601. |
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| Authors: | Che Xiao-Fang Chen Hong-Shan |
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| Institution: | College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China;College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China |
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| Abstract: | (H2O)6 is the smallest water cluster to form three-dimensional(3-D) structure, and there exist a few low-energy isomers. The stability of the isomers and the isomerization process are studied by ab initio calculations. The difference in energy between the ring structure and the most stable prism is 0.31 eV, which is the energy of one hydrogen bond. The isomerization process of water clusters corresponds to the breaking and/or the reforming of hydrogen bonds. For (H2O)6, the isomerization among the low-energy structures involves the breaking or the reforming of only one hydrogen bond, and the energy barriers separating the isomers range from 0.07—0.21 eV. |
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| Keywords: | water clusters (H2O)6 isomerization process ab initio calculation |
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