论文部分内容阅读
本文介绍了定态非简并微扰理论和若干应用,并给出了一级、二级微扰的主要公式和原子-原子极化率、原子-键极化率、键-键极化率以及微扰体系的δ_E、δ_q、δ_p计算方法。本文编制的应用于TRS—80微型计算机的PMO程序,从文内列出的苯、萘算例数据与文献[2]符合较好来看,说明本程序可应用于共轭体系的PMO计算和药物的构效关系研究。
In this paper, the steady state nondegenerate perturbation theory and some applications are introduced. The main formulas of the first order and the second order perturbation are given, and the atomic-atomic polarizability, the atomic-bond polarizability, the bond-to-bond polarizability And δ_E, δ_q, δ_p calculation method of the perturbation system. In this paper, the PMO program applied to TRS-80 microcomputers has been compiled. The data of benzene and naphthalene listed in this paper agree well with the literature [2], which shows that this program can be applied to the calculation of PMO of conjugate system and Study on the Structure - activity Relationship of Drugs.