Electronic structures of 3d-metal mononitrides
文献类型：期刊论文
| 作者 | Wu ZJ |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2006 |
| 卷号 | 27期号:3页码:267-276 |
| 关键词 | 1ST-ROW TRANSITION-METAL DENSITY-FUNCTIONAL CALCULATIONS MATRIX INFRARED-SPECTRA LOW-LYING STATES NITROGEN-ATOMS VANADIUM MONONITRIDE GEOMETRIC STRUCTURES ROTATIONAL ANALYSIS EMISSION SYSTEM DIPOLE-MOMENTS |
| ISSN号 | 0192-8651 |
| 通讯作者 | wu zj |
| 中文摘要 | bond distances, vibrational frequencies, electron affinities, ionization potentials, and dissociation energies of the title molecules in neutral, positively, and negatively charged ions were studied by use of density functional methods b3lyp, blyp, bhlyp, bpw91, and b3pw91. the calculated results are compared with experiments and previous theoretical studies. it was found that the calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy and vibrational frequency. for neutral species, pure density functional methods blyp and bpw91 have relatively good performance in reproducing the experimental bond distance and vibrational frequency. for cations, hybrid exchange functional methods b3lyp and b3pw91 are good in predicting the dissociation energy. for both neutral and charged species, bhlyp tends to give smaller dissociation energy. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000234932000001 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/16035]  |
| 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. Electronic structures of 3d-metal mononitrides[J]. journal of computational chemistry,2006,27(3):267-276. |
| APA | Wu ZJ.(2006).Electronic structures of 3d-metal mononitrides.journal of computational chemistry,27(3),267-276. |
| MLA | Wu ZJ."Electronic structures of 3d-metal mononitrides".journal of computational chemistry 27.3(2006):267-276. |
入库方式： OAI收割
来源：长春应用化学研究所
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