Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex
文献类型：期刊论文
| 作者 | J. Zhu ; Y. P. Lu ; X. R. Chen ; Y. Cheng |
| 刊名 | European Physical Journal D
 |
| 出版日期 | 2005 |
| 卷号 | 33期号:1页码:43-48 |
| 关键词 | energy surface pair potentials moller-plesset dimer spectrum quantum |
| ISSN号 | 1434-6060 |
| 中文摘要 | The intermolecular interaction potentials of van der Waals Ar-N-2 complex have been studied by ab initio calculations using the single and double excitation coupled cluster [CCSD(T)] theory with perturbative triples correction. The full counterpoise method is applied to correct the basis set superposition error (BSSE). It is found that the T-shaped structure is the most stable conformation with the well depth D-e of 12.40 meV at the minimum distance R-m of 3.70 &ANGS;. The calculated anisotropic values for &UDelta; R-m, &UDelta; R-0 and &UDelta; D-e are 0.56 &ANGS;, 0.54 &ANGS; and 2.68 meV, respectively. Compared with those obtained by others, our calculated PES seems to be in better agreement with experiments. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35298]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | J. Zhu,Y. P. Lu,X. R. Chen,et al. Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex[J]. European Physical Journal D,2005,33(1):43-48. |
| APA | J. Zhu,Y. P. Lu,X. R. Chen,&Y. Cheng.(2005).Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex.European Physical Journal D,33(1),43-48. |
| MLA | J. Zhu,et al."Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex".European Physical Journal D 33.1(2005):43-48. |
入库方式： OAI收割
来源：金属研究所
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