基于在生理、催化等方面研究中的重要作用,H_2Pc分子的电子结构一直受到广泛的注意和研究。但是,理论上算出的电荷分布与实验上测出的NIS XPS信息,目前还不相符。为此,本文用CNDO/2计算方法,对应H_2Pc的文献几何构型,进一步考察了H_2Pc与H_2Pc＇的电子结构。计算方法和结果H_2Pc和H_2Pc＇的骨架构型见图1。对于固态与气态的H_2Pc,目前多数人认为其具有D_(2h)点群对称性(尽管作为D_(4h)点群对称性的根据也是存在的)。为考察分子构型改变(特别是切割)对分子的电子结构、特别是电荷分布的影响,我们 Based on the important roles in physiology and catalysis, the electronic structure of H 2 Pc has been widely studied and studied. However, the theoretically calculated charge distribution does not match the experimentally measured NIS XPS information. For this reason, the electronic structures of H 2 Pc and H 2 Pc ’were further investigated by using the CNDO / 2 calculation method and the literature geometry of H 2 Pc. Calculation Methods and Results The skeleton configurations of H_2Pc and H_2Pc ’are shown in Fig.1. For the solid and gaseous H_2Pc, most people think that it has D_ (2h) point group symmetry (though it exists as the basis of D_ (4h) point group symmetry). To examine the effect of molecular configuration changes (especially cleavage) on the electronic structure of molecules, in particular the charge distribution, we