The chlorination of paraffin hydrocarbons. Calculation of the activation energies and A factors for reactions in the total chlorination of methane
The chlorination of paraffin hydrocarbons. Calculation of the activation energies and A factors for reactions in the total chlorination of methane
复制标题
石蜡烃的氯化。
DOI：
10.1021/j100541a006
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发表时间：
1977
期刊：
影响因子：
--
通讯作者：
P. Perkins
中科院分区：
文献类型：
--
作者：
T. N. Bell;A. Perkins;P. Perkins
方法先前描述的计算某些气相氢转移反应活化能的方法扩展到目前感兴趣的反应。如前所述，在标准状态下和298 K时，在坐标空间的适当位置计算每个体系的原子化热，从而可以得到反应的最小焓程。激活焓AH* 298然后计算从知识的AHatom的初始和过渡状态的系统。
Method The method previously described1, 2 for calculating the energies of activation for some gas-phase hydrogen transfer reactions was extended to cover the reactions of present interest. As before, the heat of atomization of each system is computed in the standard state and at 298 K at ap-propriate positions in the coordinate space such that the minimum enthalpy path for the reaction may be obtained. The activation enthalpy AH* 298 is then computed from a knowledge of AHatom for the initial and transition states of the system.