Intermolecular interaction potentials of the methane dimer from the local density approximation
文献类型：期刊论文
| 作者 | X. R. Chen ; Y. L. Bai ; J. Zhu ; X. D. Yang |
| 刊名 | Physical Review A
 |
| 出版日期 | 2004 |
| 卷号 | 69期号:3 |
| 关键词 | ab-initio calculations der-waals complexes perturbation-theory correlation-energy electron-gas moller-plesset surface pseudopotentials carbon forces |
| ISSN号 | 1050-2947 |
| 中文摘要 | The intermolecular interaction potentials of methane (CH4) dimer are calculated within the density functional theory in the local density approximation (LDA). It is found that the calculated potentials have minima when the intermolecular distance of CH4 dimer is about 7.0 a.u., which is in good agreement with the experiment. The depth of the potential is 0.017 eV. The results obtained by our LDA calculations seem to agree well with those obtained by MP2, MP3, and CCSD from the Moller-Plesset and coupled cluster methods by Tsuzuki and with the experimental data. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35329]  |
| 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 | X. R. Chen,Y. L. Bai,J. Zhu,et al. Intermolecular interaction potentials of the methane dimer from the local density approximation[J]. Physical Review A,2004,69(3). |
| APA | X. R. Chen,Y. L. Bai,J. Zhu,&X. D. Yang.(2004).Intermolecular interaction potentials of the methane dimer from the local density approximation.Physical Review A,69(3). |
| MLA | X. R. Chen,et al."Intermolecular interaction potentials of the methane dimer from the local density approximation".Physical Review A 69.3(2004). |
入库方式： OAI收割
来源：金属研究所
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