论文部分内容阅读
本文用EHMO法对卟吩及其复合体的电子结构进行了计算。由卟吩复合体的差示电荷分布的分析表明,在卟吩复合体中卟吩分子属于两性电子施受体,分子中有固定的施体中心和受体中心部位。体系在相对取向角φ为45°时能量最小。两个分子相对旋转一周要克服四重势垒,势垒高度为～0.09_eV。本文把简并态微扰理论推广运用于两个分子组成的复合物体系,并由此定量地解释了卟吩与其复合体之间存在的能级对应现象。
In this paper, the electronic structure of porphin and its complex has been calculated by EHMO method. The analysis of the differential charge distribution of the porphine complex shows that the porphine complex belongs to the amphiphilic electron acceptor and has a fixed donor center and acceptor center in the porphine complex. The system has the lowest energy when the relative orientation angle φ is 45 °. The relative rotation of two molecules over a week to overcome the quadruple barrier, the barrier height is ~ 0.09_eV. In this paper, the degenerate perturbation theory is generalized and applied to the complex system composed of two molecules, and thus quantitatively explains the energy level correspondence between the porphin and its complex.