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本文用EHMO法计算六核簇离子Te_6~(4+)和P_6~(4-)的电子结构。分析与它们相同构型的棱柱烷C_6H_6和苯在成键性质上的差异。结果表明,这两簇离子的多余价电子填充到能级略高于自由原子p轨道的弱反键分子轨道。
In this paper, the electronic structures of six nucleus cluster ions Te_6 ~ (4+) and P_6 ~ (4-) were calculated by EHMO method. The differences between the bonding properties of the pyrene C_6H_6 and benzene with the same configuration were analyzed. The results show that the extra valence electrons of these two clusters are filled to the weakly antibonded molecular orbitals whose energy level is slightly higher than that of free atoms.