| 1,4-二氧六环和氨分子氢键团簇的从头算 |
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| 引用本文： | 石土金,刘力,杨达林,朱起鹤. 1,4-二氧六环和氨分子氢键团簇的从头算[J]. 物理化学学报, 2000, 16(5): 416-421. DOI: 10.3866/PKU.WHXB20000508 |
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| 作者姓名： | 石土金 刘力 杨达林 朱起鹤 |
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| 作者单位： | The State Key Laboratory of Molecular Reaction Dynamics,Center for Molecular Science,Institute of Chemistry,Academia Sinica,Beijing 100080 |
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| 摘 要： | 在不同基组水平上，对１，４－二氧六环和氨分子氢键团簇体系进行了从头算分子转道法研究，优化得到中性团簇，离子团簇和碎片离子（质子化团簇离子和非质子化团簇离子）平衡几何构型，研究结果表明：中性团簇最稳定构型为Ｒ－ＨＮ２－ＨＮＮ２（Ｒ：１，４－二氧六环），离子团簇由于发生质子转移，其构型与中 团簇有较大的淡同，两类碎片离子Ｒ（ＮＨ３）＋和Ｒ（ＮＨ３）Ｈ＾＋与中性团簇Ｒ（ＮＨ３）的结构也有所不同
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| 关 键 词： | 氢键 团簇 从头算分子轨道法 质子转移 |
| 收稿时间： | 1999-09-06 |
| 修稿时间： | 1999-09-06 |
Ab Initio Study on Hydrogen Bonding Clusters between 1,4-dioxane and Ammonia |
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| Shi Tujin,Liu Li,Yang Dalin,Zhu Qihe. Ab Initio Study on Hydrogen Bonding Clusters between 1,4-dioxane and Ammonia[J]. Acta Physico-Chimica Sinica, 2000, 16(5): 416-421. DOI: 10.3866/PKU.WHXB20000508 |
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| Authors: | Shi Tujin Liu Li Yang Dalin Zhu Qihe |
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| Affiliation: | The State Key Laboratory of Molecular Reaction Dynamics,Center for Molecular Science,Institute of Chemistry,Academia Sinica,Beijing 100080 |
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| Abstract: | The 1,4dioxane and ammonia cluster system was studied by ab initio MO calculation.The geometrical structures of neutral cluster,ionic cluster and fragment ions have been optimized at different levels of the basis set.Calculated results showed that the stable equilibrium structure of the neutral cluster R(NH 3)2 is a complex in the form of R-HNH 2-HNH 2.The equilibrium structure of the ionic cluster is very different in geometry from that of the neutral cluster.The results also revealed the significant difference between the two kinds of fragment ions and the corresponding neutral cluster. |
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| Keywords: | Hydrogen bonding Molecular cluster Ab initio MO calculation Proton transfer |
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