直线型I_3^-离子的“电子互补”法研究

The electronic structure investigation of the linear I_3^- anion by the "electron complementary" method

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 superiority of＂electron complementary＂ method in electronic structure investigation, the linear I3 anion has been regarded as a product of a ＂hypothetical reaction＂ of the two terminal I atoms and the middle I atom. The SALC orbitals of I3 anion are constructed by linear combination of the atomic orbitals, and the molecular orbitals of I3 anion are constructed by linear combination of the SALC orbitals; and on this basis, the charge distribution and bond order of I3 anion is analyzed by the ＂electron complementary＂ method. The results illustrated that, the ＂electron complementary＂ method has obvious superiority than the traditional electronic structure analysis method.