O—酰基—α—酮肟光分解反应的Monte Carlo处理

本文首次对光化学反应体系用Monte Carlo方法进行模拟处理。通过5个O-酰基-α-酮肟光分解反应的Monte Carlo模拟,可避免解析解中由于对吸收光强须采用一级近似求解动力学微分方程组,而造成拟合反应在后期产生与实验结果的偏差。

Studies on the Reaction of Photolysis of O-Acyl-a-Oximinoketones by the Method of Monte Carlo Simulation

Photoreactions were studied by means of Monte Carlo simulation for the first time. The experimental results of photolysis of five O-acyl-a-oximinoketones were compared with the results of Monte Carlo simulation and kinetic method. The conclusion shows that if the first order approximation of absorbed light, which makes the simultaneous differential equations solvable, is used in the kinetic method, the theoretical reaults deviate from the experimental results in the later period of the reaction. However, the Monte Carlo simulation could get rid of this approximation and agreed with the experiments very well.