一类Narcissistic反应过渡态的优化

OPTIMIZATION OF THE TRANSITION STATE OF A KIND OF NARCISSISTIC REACTION

我们对一类narcissistic 反应XCH_2-CH_2Y→[过渡态TS]→YCH_2—CH_2X (1)进行了研究,结果表明其过渡态能在对称性限制下由能量极小化方法较容易地给出. 采用IMSPAK分子轨道从头算程序,在IBM VM/370计算机系统上用STO—3G极小基组以平衡几何构型的能量梯度优化方法,在对称性限制下对反应(1)的几种反应体系的过渡态构型进行了优化,其结果列于表1.

In this paper, we optimized several transition states of a kind of narcissistic reaction by equilibrium geometry search technique. To ensure that there is one and only one degree of freedom having an imaginary frequency, the optimizations were carried out under some special symmetry restrictions.