【摘要】 本文介绍了一个可进行化学反应研究的MINDO/3程序:MINDO/3-REACTION.该程序可进行基于MINDO/3近似的自洽场计算;用分析法求得能量的一阶导数,通过一定的优化方案,以求得平衡态几何构型和过渡态几何构型;用数值法求得能量的二阶导数（力常数矩阵）,以验证过渡态和进行振动分析;首次基于MINDO/3近似,按Morokuma提出的数值求解微分方程组的方案,求出了化学方应的内禀坐标IRC,以了解化学反应的详细过程.本文还给出了用MINDO/3-REACTION程序计算的C₂H₄和HCl的平衡性质;CH₄和H₂O的振动频率;以及该程序对HNC—HCN重排反应的过渡态和IRC研究的结果.更多还原

【Abstract】 A MINDO/3-REACTION program used for studying chemical reactions is described. By using this program. the iterative calculation of MINDO/3-SCF energies, analytical calculation of the first energy derivatives（potential energy gradient）, geometry optimization of equilibrium and transition state, numerical calculation of the second energy derivatives （force constant matrix） for testing transition state and studying molecular vibrations can be carried out. It is the first time that the IRG proposed by Fukui is used to MINDO/3 approximation, and is programmed based on Morokuma’s numerical scheme. Using MINDO/3 -REACTION, some results are given for equilibrium properties of C₂H₄ and HCl, vibrational frequencies of CH₄ and H₂O as well as the IRC and transition state structure of HNC-HCN rearrangement reaction.更多还原