| 离子簇合物N+2Hen(n=1,2,3)的ab initio研究 |
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| 引用本文： | 唐思清,李慎敏,杨忠志.离子簇合物N+2Hen(n=1,2,3)的ab initio研究[J].物理化学学报,1995,11(9):801-806. |
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| 作者姓名： | 唐思清 李慎敏 杨忠志 |
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| 作者单位： | National Key Laboratory of Computational Theoretical Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023 |
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| 基金项目： | 国家自然科学基金，国家教委基金 |
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| 摘 要： | 利用Ｇａｕｓｓｉａｎ９２量子化学从头算程序，选择ＵＭＰ２／６－３１１Ｇ方法，对Ｎ＾＋２Ｈｅ，Ｎ＾＋２Ｈｅ２和Ｎ＾＋２Ｈｅ３等离子簇合物进行了几何优化，并通过频率分析确认了体系的稳定构型。
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| 关 键 词： | 离子簇合物 稳定构型 转动势垒 离解能 |
| 收稿时间： | 1994-12-06 |
| 修稿时间： | 1995-02-06 |
Ab initio Study of N_2~ He_n (n = 1, 2, 3 )lonic Clusters |
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| Tang Siqing, Li Shenmin, Yang Zhongzhi.Ab initio Study of N_2~ He_n (n = 1, 2, 3 )lonic Clusters[J].Acta Physico-Chimica Sinica,1995,11(9):801-806. |
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| Authors: | Tang Siqing Li Shenmin Yang Zhongzhi |
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| Institution: | National Key Laboratory of Computational Theoretical Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023 |
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| Abstract: | Using Gaussian 92 ab initio computer program, at the UMP2 level with a 6-311G* basis set, the equilibrium geometries of the ionic clusters N 2He, N 2He2 and N2 He3 have been optimized and identified through the analysis of vibrational frequencies.Dissociation energies of the three ionic clusters have been calculated at the UQCISD/6-311G**/UMP2/6-311G* level, and rotation potential barriers of N2 in these clusters have been estimated at the UHF/6-311G* level indicating that N2 can freely rotate in the Heliam atmosphere. In addition, the excitation energy of B X of N2 He has been computed at the UCIS/6-311G* level. These results axe in good agreement with the results obtained by Maier et al. |
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| Keywords: | The ionic cluster The equilibrium geometry Rotation potential barrier Dissociation energy |
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