| 从头计算法研究分子间的氢键相互作用 |
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| 引用本文： | 徐明忠. 从头计算法研究分子间的氢键相互作用[J]. 成都大学学报(自然科学版), 1996, 15(4): 21-24 |
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| 作者姓名： | 徐明忠 |
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| 作者单位： | 河南商丘师专 |
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| 摘 要： | 首先概述了氢键的静电相互作用理论。然后以一个典型氢键体系──氢氰酸水的计算过程和结果为例，讨论了从头计算法（ａｂｉｎｉｔｏ）在研究分子间氢键方面的应用，以及此体系氢键相互作用的机理。
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| 关 键 词： | 氢键，从头计算，分子轨道理论 |
Research the Interactions of Hydrogen Bond amongMolecalars with ah Initio culculation |
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| Xu Mingzhong. Research the Interactions of Hydrogen Bond amongMolecalars with ah Initio culculation[J]. Journal of Chengdu University (Natural Science), 1996, 15(4): 21-24 |
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| Authors: | Xu Mingzhong |
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| Affiliation: | Editorial Department of Journal ShangQiu Teacher college |
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| Abstract: | In this paper, We first sum up the hydrogen bond electrostatic interaction theory. Then,enumerate calculation course and result of a typical hydroge bond sysems (HCN-H2o) with examples. the application of researching the interaction of intermolecular hydrogen bond with ab initio culculation are discussed and mechanism of the system about hydrogen bond interaction are discussed also. |
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| Keywords: | Hydrogen bond ab initio molecular orbit theory |
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