摘要
本文用半经验分子轨道理论方法计算了前过渡金属四核原子簇的T_d、C_(2v)、D_(4b)、D_(2h)等簇骼对称性的化合物。在表示对称性变化的Walsh图上,适当地确定HOMOLUMO分界线而得到的簇核电子(CCE)数能说明多数具有上述对称性的前过渡金属四核簇合物结构特征及其二级Jahn-Teller畸变。比较了各类配体的作用。
Tetranuclear early transition-metal cluster compounds, with symmetries of Td ,C2v,D4h ,D2h , have been studied using semiexperimental molecular orbital calculation. The number of cluster core electrons (CCE' s) and the number of cluster valence molecular orbitals (CVMO' s), obtained by selecting rational HOMO and LUMO in the Walsh diagram showing the variation in symmetry of the cores, can characterize the tetranuclear early transition-metal cluster compounds with symmetries above and their second-order Jaha-Teller errects. The ligand-effects on clusters have been discussed also.
