| Tc6三棱柱原子簇电子结构探讨 |
| STUDIES ON THE ELECTRONIC STRUCTURES OF TRIGONAL PRISM CLUSTERS Tc6 |
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| 摘要: 本文用SCC-DV-Xα方法计算了Tc6Cl122-、Tc6Cl143-、Tc6Br12等三棱柱原子簇.结果表明,Tc6Cl122-与Tc6Cl143-金属键轨道大体相似,只是Tc6Cl143-较前者多一个反键轨道.Tc8Br12有22个金属键轨道,分别由2个、4个或8个Tc原子组成,形式有双中心键,多中心键或离域键.过渡金属原子簇众多的d轨道与三棱柱构型的特点,使金属键变得多种多样.文中附有部分金属键轨道图. |
| 关键词: Tc原子簇 三棱柱 多中心键 离域键 |
| 基金项目: 国家自然科学基金资助课题 |
| Abstract: The Quantitative calculations have been performed by the SCC-DV-Xα method on thetrigonal prism clusters Tc6Cl122-, Tc6Cl143- and Tc8Br12……. The results show, that a majority ofmetal bonding of Tc6Cl143-are analogous to those of Tc6Cl122-. However, the bond order is slightly lower than that of Tc6Cl122-. In the Tc8Br12the 22 metal bonding orbitals made up of two, four or more Tc atoms, occupy the edges or the faces of polyhedron.There arc single, double or multible bonds between Tc atoms, its bond order may be a integer or a fraction, because the transition metal clusters contain a lot of d orbitals and the polyhedron possesses a characteristic structure. Some diagrams of bonding MO between metal atoms are given. |
| Keywords: Tc cluster trigonal prism many centric bond delocalized bond |
| 投稿时间：1988-09-01 |
| 摘要点击次数: 1272 |
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| 林梦海,张乾二.Tc6三棱柱原子簇电子结构探讨[J].无机化学学报,1991,7(1):37-41. |
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