Electronic structures of 4d transition metal monoxides by density functional theory
文献类型：期刊论文
| 作者 | Song P ; Guan W ; Yao C ; Su ZM ; Wu ZJ ; Feng JD ; Yan LK |
| 刊名 | theoretical chemistry accounts
 |
| 出版日期 | 2007 |
| 卷号 | 117期号:3页码:407-415 |
| 关键词 | CORRELATION-ENERGY BOND-ENERGIES HYDRIDES 1ST-ROW APPROXIMATION MONOSULFIDES OXIDES SERIES |
| ISSN号 | 1432-881x |
| 通讯作者 | su zm |
| 中文摘要 | bond distances, dissociation energies, ionization potentials and electron affinities of 4d transition metal monoxides from yo to cdo and their positive and negative ions were studied by use of density functional methods b3lyp, blyp, b3pw91, bpw91, b3p86, bp86, svwn, mpw1pw91 and pbe1pbe. it was found that calculated properties are highly dependent on the functionals employed, especially for dissociation energy. for most neutral species, pure density functionals blyp, bpw91 and bp86 have good performance in predicting dissociation energy than hybrid density functionals b3lyp, b3pw91 and b3p86. in addition, blyp gives the largest bond distance compared with other density functional methods, while svwn gives shortest bond distance, largest dissociation energy and electron affinity. for the ground state, the spin multiplicity of the charged species can be obtained by +/- 1 of their corresponding neutral species. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000244691700007 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/13383]  |
| 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 | Song P,Guan W,Yao C,et al. Electronic structures of 4d transition metal monoxides by density functional theory[J]. theoretical chemistry accounts,2007,117(3):407-415. |
| APA | Song P.,Guan W.,Yao C.,Su ZM.,Wu ZJ.,...&Yan LK.(2007).Electronic structures of 4d transition metal monoxides by density functional theory.theoretical chemistry accounts,117(3),407-415. |
| MLA | Song P,et al."Electronic structures of 4d transition metal monoxides by density functional theory".theoretical chemistry accounts 117.3(2007):407-415. |
入库方式： OAI收割
来源：长春应用化学研究所
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