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有机化合物与甲基自由基之间许多反应的氢迁移活化能至今未曾计算,本文采用经下列改良的原始BEBO法作了计算:(1)用现在测得的稀有气体分子间势能代替Lennard-Jones势能;(2)采用改良的Pauling键长-键级关系式;(3)计及了经两种不同方法完成的隧道效应校正.计算结果与实验甚为吻合.
The hydrogen migration activation energy of many reactions between organic compounds and methyl radicals has not been calculated up to now. In this paper, we calculated the original modified BEBO method as follows: (1) Replacing Lennard-Jones (2) the modified Pauling bond length-key order relationship is used, and (3) the tunnel effect correction is taken into account by two different methods. The calculation results are in good agreement with the experiment.