Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)
文献类型：期刊论文
| 作者 | Wu ZJ ; Wang MY ; Su ZM |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2007 |
| 卷号 | 28期号:3页码:703-714 |
| 关键词 | LASER-INDUCED FLUORESCENCE TRANSITION-METAL SULFIDE SPECTROSCOPIC PROPERTIES AB-INITIO PHOTOELECTRON-SPECTROSCOPY DIPOLE-MOMENTS GAS-PHASE DENSITY CUS TIS |
| ISSN号 | 0192-8651 |
| 通讯作者 | wu zj |
| 中文摘要 | bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using density functional method. ground electronic state was assigned for each molecule. 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 metal s, d orbitals, and the p orbital of s, se, and te. for neutral and cationic molecules, the covalent character increases from scx to crx and from fex to cux with an exception of decrease at mnx and znx, while for anionic molecules, the trend is not obvious. for both neutral and charged molecules, the sulfides have the shortest bond distance and largest vibrational frequency, while tellurides have the largest bond distance and smallest vibrational frequency. for neutral and anionic molecules, the dissociation energy of sulfides is the largest, that of tellurides is the smallest, while this only remains true for cationic molecules from scx+ to fex+. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000243762800009 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/13351]  |
| 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,Wang MY,Su ZM. Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)[J]. journal of computational chemistry,2007,28(3):703-714. |
| APA | Wu ZJ,Wang MY,&Su ZM.(2007).Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te).journal of computational chemistry,28(3),703-714. |
| MLA | Wu ZJ,et al."Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)".journal of computational chemistry 28.3(2007):703-714. |
入库方式： OAI收割
来源：长春应用化学研究所
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