Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory
文献类型：期刊论文
| 作者 | Wu ZJ ; Kawazoe Y |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2006 |
| 卷号 | 423期号:1-3页码:81-86 |
| 关键词 | QUADRATIC CONFIGURATION-INTERACTION COUPLED-CLUSTER SINGLES EXCITATION-ENERGIES APPROXIMATION GRADIENT EXCHANGE EQUATIONS |
| ISSN号 | 0009-2614 |
| 通讯作者 | wu zj |
| 中文摘要 | the electron affinities and ionization potentials of 4d and 5d transition metal atoms were studied by ccsd(t), mp2 and density functional methods. the calculated results indicate that density functional method b3lyp has the best overall performance in predicting both electron affinity and ionization potential. svwn gives largest ip and ea for 4d and 5d atoms. for the two basis sets used in this study, lanl2dz and sdd, the performance of b3lyp/sdd combination is better than b3lyp/lanl2dz, in particular for electron affinity calculation. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000237689700017 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/16311]  |
| 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,Kawazoe Y. Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory[J]. chemical physics letters,2006,423(1-3):81-86. |
| APA | Wu ZJ,&Kawazoe Y.(2006).Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory.chemical physics letters,423(1-3),81-86. |
| MLA | Wu ZJ,et al."Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory".chemical physics letters 423.1-3(2006):81-86. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。