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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。
In this dissertation, cluster symmetry compounds such as T_d, C_ (2v), D_ (4b), and D_ (2h) were calculated by semi-empirical molecular orbital theory. On the Walsh plots showing the change of symmetry, the number of cluster nuclei (CCEs) obtained by proper determination of the HOMOLUMO boundary can explain the structural features of most of the transition metal tetranuclear clusters with the above symmetry and the second-order Jahn- Teller distortion. Comparison of the role of various ligands.