Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)
文献类型：期刊论文
| 作者 | Sun ZW(孙祉伟) ; Barnett RN; Lester WA
|
| 刊名 | Chemical Physics Letters
 |
| 出版日期 | 1992 |
| 卷号 | 195期号:4页码:365-370 |
| 关键词 | Intermediate Internuclear Separations Molecular Electronic-Structure Mcscf-Cl Calculations Lowest Lying States Lithium Dimer Li-2 Curves Fluorescence Dissociation Li-7(2) |
| ISSN号 | 0009-2614 |
| 中文摘要 | Optimized trial functions are used in quantum Monte Carlo and variational Monte Carlo calculations of the Li2(X 1Σ+g) potential curve. The trial functions used are a product of a Slater determinant of molecular orbitals multiplied by correlation functions of electron—nuclear and electron—electron separation. The parameters of the determinant and correlation functions are optimized simultaneously by reducing the deviations of the local energy EL (EL Ψ−1THΨT, where ΨT denotes a trial function) over a fixed sample. At the equilibrium separation, the variational Monte Carlo and quantum Monte Carlo methods recover 68% and 98% of the correlation energy, respectively. At other points on the curves, these methods yield similar accuracies. |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | INTERMEDIATE INTERNUCLEAR SEPARATIONS ; MOLECULAR ELECTRONIC-STRUCTURE ; MCSCF-CL CALCULATIONS ; LOWEST LYING STATES ; LITHIUM DIMER ; LI-2 ; CURVES ; FLUORESCENCE ; DISSOCIATION ; LI-7(2) |
| 收录类别 | SCI |
| 原文出处 | http://dx.doi.org/10.1016/0009-2614(92)85618-K |
| 语种 | 英语 |
| WOS记录号 | WOS:A1992JH38000015 |
| 公开日期 | 2009-08-03 ; 2010-08-20 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/39454]  |
| 专题 | 力学研究所_力学所知识产出(1956-2008) |
| 推荐引用方式 GB/T 7714 | Sun ZW,Barnett RN,Lester WA. Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)[J]. Chemical Physics Letters,1992,195(4):365-370. |
| APA | Sun ZW,Barnett RN,&Lester WA.(1992).Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+).Chemical Physics Letters,195(4),365-370. |
| MLA | Sun ZW,et al."Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)".Chemical Physics Letters 195.4(1992):365-370. |
入库方式： OAI收割
来源：力学研究所
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