Electronic structures and chemical bonding in 4d transition metal monohalides
文献类型：期刊论文
| 作者 | Cheng L ; Wang MY ; Wu ZJ ; Su ZM |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2007 |
| 卷号 | 28期号:13页码:2190-2202 |
| 关键词 | WAVE ROTATIONAL TRANSITIONS LASER-INDUCED FLUORESCENCE SILVER BROMIDE CLUSTERS AB-INITIO CALCULATIONS MOLECULAR-CONSTANTS YTTRIUM MONOIODIDE MILLIMETER-WAVE EMISSION-SPECTROSCOPY STARK SPECTROSCOPY EXCITED-STATES |
| ISSN号 | 0192-8651 |
| 通讯作者 | wu zj |
| 中文摘要 | bond distances, vibrational frequencies, dipole moments, dissociation energies, electron affinities, and ionization potentials of nix (xm = y-cd, x = f, cl, br, i) molecules in neutral, positively, and negatively charged ions were studied by density functional method, b3lyp. the bonding patterns were analyzed and compared with both the available data and across the series. it was found that besides ionic component, covalent bonds are formed between the 4d transition metal s, d orbitals, and the p orbital of halogen. for both neutral and charged molecules, the fluorides have the shortest bond distance, iodides the longest. although the opposite situation is observed for vibrational frequency, that is, fluorides have the largest value, iodides the smallest. for neutral and anionic species, the dissociation energy tends to decrease with the increasing atomic number from y to cd, suggesting the decreasing or weakening of the bond strength. for cationic species, the trend is observed from y to ag. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000248967300012 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/13355]  |
| 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 | Cheng L,Wang MY,Wu ZJ,et al. Electronic structures and chemical bonding in 4d transition metal monohalides[J]. journal of computational chemistry,2007,28(13):2190-2202. |
| APA | Cheng L,Wang MY,Wu ZJ,&Su ZM.(2007).Electronic structures and chemical bonding in 4d transition metal monohalides.journal of computational chemistry,28(13),2190-2202. |
| MLA | Cheng L,et al."Electronic structures and chemical bonding in 4d transition metal monohalides".journal of computational chemistry 28.13(2007):2190-2202. |
入库方式： OAI收割
来源：长春应用化学研究所
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