Structural stability and electronic state of transition metal trimers
文献类型：期刊论文
| 作者 | Wu ZJ ; Zhang HJ ; Meng J ; Dai ZW ; Han B ; Jin PC |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2004 |
| 卷号 | 121期号:10页码:4699-4704 |
| 关键词 | DENSITY-FUNCTIONAL THEORY RESONANCE RAMAN CORRELATION-ENERGY FORCE-CONSTANTS HARTREE-FOCK BASIS-SETS CLUSTERS DIMER APPROXIMATION MICROCLUSTERS |
| ISSN号 | 0021-9606 |
| 通讯作者 | wu zj |
| 中文摘要 | ground state geometries were searched for transition metal trimers sc-3, y-3, la-3, lu-3, ti-3, zr-3, and hf-3 by density functional methods. for all the studied trimers, our calculation indicates that the ground state geometries are either equilateral triangle (zr-3 and hf-3) or near equilateral triangle (ti-3, sc-3, y-3, la-3, and lu-3). for rare earth trimers sc-3, y-3, la-3, and lu-3, isosceles triangle (near equilateral triangle) at quartet state is the ground state. isosceles triangle at doublet state is the competitive candidate for the ground state. for zr-3 and hf-3, equilateral triangle at singlet state is the most stable. for ti-3, isosceles triangle (near equilateral triangle) at quintet state gives the ground state. for sc-3, zr-3, and hf-3, where experimental results are available, the predicted geometries are in agreement with experiment in which the ground state is equilateral triangle (zr-3) or fluxional (sc-3 and hf-3). for y-3, the calculated geometry is in agreement with experimental observation and previous theoretical study that y-3 is a bent molecule for the ground state. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000223494500030 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/15149]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wu ZJ,Zhang HJ,Meng J,et al. Structural stability and electronic state of transition metal trimers[J]. journal of chemical physics,2004,121(10):4699-4704. |
| APA | Wu ZJ,Zhang HJ,Meng J,Dai ZW,Han B,&Jin PC.(2004).Structural stability and electronic state of transition metal trimers.journal of chemical physics,121(10),4699-4704. |
| MLA | Wu ZJ,et al."Structural stability and electronic state of transition metal trimers".journal of chemical physics 121.10(2004):4699-4704. |
入库方式： OAI收割
来源：长春应用化学研究所
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