| (H2O)n团簇缔合特性研究 |
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| 引用本文： | 叶军,蔡利德. (H2O)n团簇缔合特性研究[J]. 杭州师范学院学报(自然科学版), 2006, 5(4): 323-326 |
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| 作者姓名： | 叶军 蔡利德 |
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| 作者单位： | 杭州师范学院,物理系,浙江,杭州,310036 |
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| 摘 要： | 采用全势能线性Muffin-Tin轨道分子动力学方法(FP-LMTO-MD)找到了n(n≤4)个水分子缔合的基态结构,并对基态结构进行了理论分析,以及对水分子的缔合情况进行了预测,为下一步进行大量水分子缔合研究奠定基础.另外对水分子缔合后的空间构型进行了研究,发现它们的键能、键角、键长都有所变化,但基本的构型没有很大的改变.
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| 关 键 词： | 水分子 团簇 缔合 |
| 文章编号： | 1008-9403(2006)04-0323-04 |
| 修稿时间： | 2006-02-22 |
Formation character of cluster (H2O)n |
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| YE Jun,CAI Li-de. Formation character of cluster (H2O)n[J]. Journal of Hangzhou Teachers College(Natural Science), 2006, 5(4): 323-326 |
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| Authors: | YE Jun CAI Li-de |
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| Abstract: | Ground state structure of the clusters(H_2O)_n(n<4) has been discovered through full-potential linear-muffin-tin-orbital molecular-dynamics(FP-LMTO-MD) method.We investigated the structure and energies of clusters(H_2O)_n(n<4) in theory.Meanwhile,the possibility during combination was predicted,which has become the foundation of massive water molecule formation research.We also investigated the dimensional structure of water molecules,discovering that all the binding energies,bond-angles and bond lengths changed to some extent,but the basic structures had no obvious changes. |
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| Keywords: | water molecule cluster combination |
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