| 乙醇-水分子团簇C2H5OH(H2O)n (n=1-9)稳定结构的量子化学研究 |
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| 引用本文： | 韩光占,张超,高吉刚,钱萍.乙醇-水分子团簇C2H5OH(H2O)n (n=1-9)稳定结构的量子化学研究[J].物理化学学报,2011,27(6):1361-1371. |
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| 作者姓名： | 韩光占 张超 高吉刚 钱萍 |
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| 作者单位： | Chemistry and Material Science Faculty, Shandong Agricultural University, Tai′an 271018, Shandong Province, P. R. China |
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| 基金项目： | 国家自然科学基金，山东农业大学青年科技创新基金 |
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| 摘 要： | 采用密度泛函理论B3LYP方法, 在B3LYP/6-311++G(2d,2p)//B3LYP/6-311++G(d,p)基组水平上对乙醇-水分子团簇(C2H5OH(H2O)n (n=1-9))的各种性质进行研究, 如: 优化的几何构型、结构参数、氢键、结合能、平均氢键强度、自然键轨道(NBO)电荷分布、团簇的生长规律等. 结果表明, 从二维(2-D)环状结构到三维(3-D)笼状结构的过渡出现在n=5的乙醇-水分子团簇中. 此外, 利用团簇结合能的二阶差分、形成能、能隙等性质, 发现在n=6时乙醇-水分子团簇的最低能量结构稳定性较好, 可能为幻数结构. 最后, 为了进一步探讨氢键本质, 将C2H5OH(H2O)n (n=2-9)最低能量结构的各种性质与纯水分子团簇(H2O)n (n=3-10)比较, 结果表明前者与后者中的水分子之间氢键相似.
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| 关 键 词： | 密度泛函理论 乙醇-水分子团簇 氢键 幻数 |
| 收稿时间： | 2011-01-14 |
| 修稿时间： | 2011-04-26 |
Quantum Chemistry Study on the Stable Structures of C2H5OH(H2O)n (n=1 -9) Clusters |
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| HAN Guang-Zhan,ZHANG Chao,GAO Ji-Gang,QIAN Ping.Quantum Chemistry Study on the Stable Structures of C2H5OH(H2O)n (n=1 -9) Clusters[J].Acta Physico-Chimica Sinica,2011,27(6):1361-1371. |
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| Authors: | HAN Guang-Zhan ZHANG Chao GAO Ji-Gang QIAN Ping |
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| Institution: | Chemistry and Material Science Faculty, Shandong Agricultural University, Tai′an 271018, Shandong Province, P. R. China |
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| Abstract: | We studied C2H5OH(H2O)n (n=1-9) clusters using density functional theory (DFT) at the B3LYP/6-311++G(2d,2p)//B3LYP/6-311++G(d,p) level. We calculated the properties that characterize the C2H5OH (H2O)n (n=1-9) clusters and these include optimal structures, structural parameters, hydrogen bonds, binding energies, average hydrogen bond strength, natural bond orbital (NBO) charge distributions, and cluster growth rhythm, etc. The results show that the transition from two-dimensional (2-D) cyclic structure to th... |
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| Keywords: | Density functional theory C2H5OH(H2O)n clusters Hydrogen bond Magic number |
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