| 应用ABEEM/MM模型研究水分子团簇(H2O)n (n=11～16)的性质 |
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| 引用本文： | 钱萍,杨忠志. 应用ABEEM/MM模型研究水分子团簇(H2O)n (n=11～16)的性质[J]. 物理化学学报, 2006, 22(5): 561-568. DOI: 10.3866/PKU.WHXB20060510 |
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| 作者姓名： | 钱萍 杨忠志 |
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| 作者单位： | Liaoning Normal University, Faculty of Chemistry and Chemical Engineering, Dalian 116029, P. R. China |
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| 摘 要： | 应用ABEEM/MM 模型计算了较大的水分子团簇(H2O)n (n=11~16)的各种性质,如：优化的几何构型, 氢键个数, 结合能, 稳定性, ABEEM 电荷分布, 偶极矩, 以及结构参数、平均氢键个数和强度, 增加的团簇结合能等.结果表明,从立方体结构到笼状结构的过渡出现在n=12的水分子团簇中,随着类似于笼状结构特点的不断增强,五元环的富集程度有所增加.
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| 关 键 词： | ABEEM/MM 模型 原子鄄键电负性均衡方法 分子力场 水分子团簇 |
| 收稿时间： | 2005-10-28 |
| 修稿时间： | 2005-10-282005-12-19 |
Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H2O)n (n= 11～ 16) |
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| QIAN Ping,YANG Zhong-Zhi. Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H2O)n (n= 11～ 16)[J]. Acta Physico-Chimica Sinica, 2006, 22(5): 561-568. DOI: 10.3866/PKU.WHXB20060510 |
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| Authors: | QIAN Ping YANG Zhong-Zhi |
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| Affiliation: | Liaoning Normal University, Faculty of Chemistry and Chemical Engineering, Dalian 116029, P. R. China |
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| Abstract: | ABEEM/MM model has been applied to compute various properties characterizing the larger water clusters (H2O)n (n=11~16), such as optimized geometries, the hydrogen bond number, cluster binding energies, stabilities, ABEEM charge distributions, dipole moments, structural parameters, the average hydrogen bond number and strength, the incremental cluster binding energies. The results indicate that the transition from cubes to cages occurs for (H2O)n at n=12, and that the abundance of pentamers increases with increasing cagelike character. |
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| Keywords: | ABEEM/MM model The atom-bond electronegativity equalization method Molecular mechanics Water clusters |
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