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本文用计算机模拟动力学程序,研究了竞争反应:BAC的速率控制和平衡控制的条件。由计算机模拟动力学曲线,分析了反应的速率控制和平衡控制受操作时间和温度的影响情况。作为理论验证,用HMO法计算了甲苯烷基化反应中,各可能过渡态和产物的定域能变化。由此分析了速率控制和平衡控制下的主产物。从模拟动力学分析和能量分析的结果看出,它们都与实验事实一致。这说明两种计算机方法都对动力学研究有一定意义。
In this paper, we use computer simulation dynamics program to study the competitive reaction: the conditions of BAC rate control and balance control. The computer simulation of kinetic curves, the reaction rate control and balance control by operating time and temperature effects. As a theoretical proof, the possible transition states and the localized energy changes of the products were calculated using the HMO method for the alkylation of toluene. The main products under the rate control and balance control are analyzed. From the results of simulation dynamic analysis and energy analysis, we can see that they are consistent with the experimental facts. This shows that both computer methods are of some significance for kinetic studies.