FNC→FCN IRC途径中化学键的变化

THE CHANGES OF CHEMICAL BONDS IN IRC PATH FOR FNC→FCN

利用电子密度分布函数的拓朴分析方法,研究化学反应中键的断裂与生成的变化过程,是理论化学的新课题。本文作者利用CNDO/2方法计算了若干基态分子体系,对其电子密度分布进行拓扑分析,所得结论与Bader等人精确从头算的结果定性一致。本文用CNDO/2及Abinitio(STO-3G)计算了FNC→FCN IRC途径上的若干点。一方面讨论这一反应过程中化学键特性的变化,一方面比较上述两种计算方法所得电子密度的拓扑性质的导同。

According to the IRC path for FNC FCN,previously obtained dy Liu Ruozhuang and Yu Jian-guo by means of MINDO/3 method, the topological properties of bond saddlc points on the electronic density by usingab initio(STO-3G), MINDO/3, CNDO/2 have been obtained. The characters of the bond varying as the reaction going on have been discussed. The conclusion of this paper shows that the method of topologlial analysis based on semiempirical MO calculation is applicable for studyine not only the structure of stationary state, but also the change of bond in reaction, and the conclusion is identical with that of ab initio calculation qualitatively.