福井谦一提出的内禀反应坐标(IRC)是迄今为止可以求得与坐标系选择无关的化学反应途径的唯一的量子化学方法。诸熊奎治建议了一种数值法解微分方程组以求得IRC。因此他提出了一个实际可行的求IRC的方法,并用这种方案用从头计算法研究了一些化学反应的途径(IRC),(例如HCN至HNC的重排反应)。从理论角度看,将他建议的方案推广到任何半经验自洽场方法都不存在困难,只要能精确求得解析形式的能量梯度。我们把他的方案推广 Fukui modestly proposed intrinsic reaction coordinate (IRC) is by far the only way to get the chemical reaction pathway unrelated to the selection of the coordinate system the only quantum chemical method. Bear Kui proposed a numerical method for solving differential equations in order to obtain IRC. Therefore, he proposed a practical and feasible IRC method and used this approach to study some chemical reaction pathways (IRC) using ab initio methods (for example, the rearrangement reaction of HCN to HNC). From a theoretical point of view, there is no difficulty in extending his proposed scheme to any semi-empirical self-consistent field approach, as long as the analytic form of the energy gradient can be precisely determined. We promote his program