Density functional study of the second row transition metal dimers
文献类型：期刊论文
| 作者 | Wu ZJ |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2004 |
| 卷号 | 383期号:3-4页码:251-255 |
| 关键词 | SPECTROSCOPIC PROPERTIES ELECTRONIC-STRUCTURE CORRELATION-ENERGY FORCE-CONSTANTS CLUSTERS APPROXIMATION EXCHANGE STATES ATOMS |
| ISSN号 | 0009-2614 |
| 通讯作者 | wu zj |
| 中文摘要 | equilibrium geometries, vibrational frequencies and dissociation energies of the second row transition metal dimers (from y-2 to cd-2 except tc-2) ere studied by use of density functional methods b3lyp, blyp, b3pw91, bhlyp, bp86, b3p86, svwn, mpw1pw91 and pbe1pbe. the accuracy dft methods is found to be highly dependent on the functional employed, in particular for vibrational frequency and dissociation energy. in most cases, the predicted bond distance is in general agreement with experiment and previous theoretical results. for van der waals dimer cd-2, b3lyp and blyp have excellent performance in predicting the bond distance. for ag-2, all density functional methods used in this study perform well in producing the bond distance, vibrational frequency and dissociation energy. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000187956600007 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://202.98.16.49/handle/322003/15143]  |
| 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. Density functional study of the second row transition metal dimers[J]. chemical physics letters,2004,383(3-4):251-255. |
| APA | Wu ZJ.(2004).Density functional study of the second row transition metal dimers.chemical physics letters,383(3-4),251-255. |
| MLA | Wu ZJ."Density functional study of the second row transition metal dimers".chemical physics letters 383.3-4(2004):251-255. |
入库方式： OAI收割
来源：长春应用化学研究所
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