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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C_2H_4和HCl的平衡性质;CH_4和H_2O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.
This article presents a MINDO / 3 program for chemical reaction research: MINDO / 3-REACTION. This program performs a self-consistent field calculation based on the MINDO / 3 approximation; obtains the first derivative of the energy by analytical methods, Optimization scheme to obtain equilibrium geometry and transition state geometry; second derivative of energy (force constant matrix) is obtained by numerical method to verify the transition state and vibration analysis; for the first time based on the MINDO / 3 approximation, According to the numerical solution of the differential equations proposed by Morokuma, the intrinsic coordinate IRC of the chemical formula was obtained to understand the detailed process of chemical reaction.In this paper, we also present the calculated results of C 2 H 4 and HCl using the MINDO / 3-REACTION program The nature of equilibrium; the vibrational frequencies of CH 4 and H 2 O; and the results of this program on the transition state of the HNC-HCN rearrangement reaction and IRC studies.