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本文把变换算符对原子轨道的作用概括成两个法则,还给出了一个求属于某个高阶不可约表示的基分子轨道的简便方法,即用投影算符求出其中一个分子轨道,然后用这个轨道在变换算符作用下的变换性质来求其余的分子轨道。用这种算法编制EHMO计算机程序在文中也作了扼要的说明。作为程序应用的示例,计算了GaN“分子簇”(包括不同原子数目、掺杂和空位等各种情况)的单电子能级,为实验工作者对GaN(Zn)中什么是施主和什么是受主的推测提供了量子化学的解释。
In this paper, we generalize the function of transformation operators on atomic orbitals into two rules, and also give a simple method to find the fundamental molecular orbital belonging to a higher-order irreducible representation, that is, use one of the projection operators to find one of the molecular orbits, Then we use the transform property of the orbit to find the rest of the molecular orbitals. EHMO computer program using this algorithm has also made a brief description of the article. As an example of the application of the program, the single electron levels of GaN “cluster” (including various numbers of atoms, doping and vacancy) are calculated for the experimenter for what is the donor in GaN (Zn) and what is The assumptions of the acceptor provide a quantum chemical explanation.