摘要
本文用SCC-DV-Xα方法计算了Tc_6Cl_(12)^(2-)、Tc_6Cl_(14)^(3-)、Tc_6Br_(12)等三棱柱原子簇.结果表明,Tc_6Cl_(12)^(2-)与Tc_6Cl_(14)^(3-)金属键轨道大体相似,只是Tc_6Cl_(14)^(3-)较前者多一个反键轨道.Tc_8Br_(12)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。
The Quantitative calculations have been performed by the SCC-DV-Xα method on the
trigonal prism clusters Tc6Cl(2-)(12), Tc6Cl(3-)(14) and Tc8Br(12)……. The results show, that a majority of
metal bonding of Tc6C(3-)(14) are analogous to those of Tc6Cl(2-)(12). However, the bond order is slightly lower than that of Tc6Cl(2-)(12). In the Tc8Br(12) the 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.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
1991年第1期37-41,共5页
Chinese Journal of Inorganic Chemistry
基金
国家自然科学基金资助课题
关键词
锝
原子簇
三棱柱
电子结构
离域键
Tc cluster, trigonal prism, many centric bond, delocalized bond
