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为了说明“电子互补”法在研究分子电子结构方面的优势,本文以I_3~-离子的电子结构分析为例,把I_3~-离子看成由两端2个I原子与中间一个I原子通过“虚拟反应”生成。采用分子点群对称性方法构建了直线型I_3~-离子的群轨道,再利用群轨道构建了分子轨道,并在此基础上采用“电子互补”法解释了I_3~-离子中各个I原子的带电量和成键强度。结果表明,相比于传统电子结构分析方法,“电子互补”法在定性处理分子电子结构过程中有明显的优势。
In order to illustrate the advantages of the “electron complementary method” in the study of electronic structure of molecules, this paper takes the analysis of the electronic structure of I_3 ~ - ions as an example. I_3 ~ - ions are considered as two I atoms at both ends and one I atom Generated via “virtual reaction ”. The molecular orbital symmetry method is used to construct the group I or 3 ~ - ion orbital, then the orbital is used to construct the molecular orbitals. Based on this, we use the “electron complementary” method to explain each I_3 ~ - ion Atomic charge and bond strength. The results show that, compared with the traditional method of electronic structure analysis, the “electronic complementary method” has obvious advantages in the qualitative process of molecular electronic structure.