The water-benzene interaction: Insight from electronic structure theories
文献类型：期刊论文
| 作者 | Ma, J ; Alfe, D ; Michaelides, A ; Wang, E |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009 |
| 卷号 | 130期号:15 |
| 关键词 | QUANTUM MONTE-CARLO COMPLETE BASIS-SET DENSITY-FUNCTIONAL METHODS DER-WAALS COMPLEXES WAVE-FUNCTIONS CORRELATION ENERGIES BINDING-ENERGIES LIMIT PSEUDOPOTENTIALS APPROXIMATION |
| ISSN号 | 0021-9606 |
| 通讯作者 | Ma, J (reprint author), Chinese Acad Sci, Inst Phys, POB 603, Beijing 100190, Peoples R China. |
| 中文摘要 | Weak noncovalent interactions such as van der Waals and hydrogen bonding are ubiquitous in nature, yet their accurate description with electronic structure theories is challenging. Here we assess the ability of a variety of theories to describe a water-benzene binding energy curve. Specifically, we test Hartree-Fock, second-order Moller-Plesset perturbation theory, coupled cluster, density functional theory with several exchange-correlation functionals with and without empirical vdW corrections, and quantum Monte Carlo (QMC). Given the relative paucity of QMC reports for noncovalent interactions, it is interesting to see that QMC and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are in very good agreement for most of the binding energy curve, although at short distances there are small deviations on the order of 20 meV. |
| 收录类别 | SCI |
| 资助信息 | NSFC; Alexander von Humboldt Research Award; EURYI scheme; EPSRC-GB |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/45605]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Ma, J,Alfe, D,Michaelides, A,et al. The water-benzene interaction: Insight from electronic structure theories[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(15). |
| APA | Ma, J,Alfe, D,Michaelides, A,&Wang, E.(2009).The water-benzene interaction: Insight from electronic structure theories.JOURNAL OF CHEMICAL PHYSICS,130(15). |
| MLA | Ma, J,et al."The water-benzene interaction: Insight from electronic structure theories".JOURNAL OF CHEMICAL PHYSICS 130.15(2009). |
入库方式： OAI收割
来源：物理研究所
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