Electronic structures of hafnium dimer and trimer by density functional theory
文献类型：期刊论文
| 作者 | Jin PC ; Han B ; Dai ZW ; Wu ZJ |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2004 |
| 卷号 | 680期号:1-3页码:1-4 |
| 关键词 | TRANSITION-METAL CORRELATION-ENERGY FORCE-CONSTANTS APPROXIMATION CLUSTERS EXCHANGE ATOMS |
| ISSN号 | 0166-1280 |
| 通讯作者 | wu zj |
| 中文摘要 | equilibrium geometries, vibrational frequencies and dissociation energies of hafnium dimer and trimer were studied by density functional methods b3lyp, blyp, b3pw91, bhlyp, bp86, b3p86, mpw1pw91 and pbe1pbe. the results indicate that singlet is the ground state both for hafnium dimer and for trimer. for hafnium dimer, the calculated bond distance is less sensitive to the methods used. except at bhlyp level, the calculated vibrational frequency is comparable to the experimental value. for hafnium trimer, equilateral triangle with d-3h symmetry is slightly favored compared with isosceles triangle with c-2v, symmetry except at bhlyp level. this conclusion is in agreement with experiment in which the ground state of hf-3 is fluxional and low-spin or closed shell is preferred. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000222666800001 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/15155]  |
| 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 | Jin PC,Han B,Dai ZW,et al. Electronic structures of hafnium dimer and trimer by density functional theory[J]. journal of molecular structure-theochem,2004,680(1-3):1-4. |
| APA | Jin PC,Han B,Dai ZW,&Wu ZJ.(2004).Electronic structures of hafnium dimer and trimer by density functional theory.journal of molecular structure-theochem,680(1-3),1-4. |
| MLA | Jin PC,et al."Electronic structures of hafnium dimer and trimer by density functional theory".journal of molecular structure-theochem 680.1-3(2004):1-4. |
入库方式： OAI收割
来源：长春应用化学研究所
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