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利用量子化学从头计算法时苯高温裂解的几种可能的通道进行了研究。在ＨＦ／６－３１Ｇ水平优化了裂解通道上所有的驻点及相关的过渡态，并对它们进行了振动分析，讨论了它们的结构及其它的分子特性。考虑开壳居住系的自旋污染、用密度泛函数方法进行了能量改进；计算了各通道的活化能。利用统计理论建立ＲＲＫＭ模型估算了各个通道的裂解速率，并将结果与有关的实验结果进行了讨论。
Several possible channels for the pyrolysis of benzene at elevated temperature were studied using ab initio quantum chemistry method. All stagnation points and related transition states on the cracked channel were optimized at the HF / 6-31G level, and their vibration analysis was performed. Their structures and other molecular properties were discussed. Considering the spin pollution in the open shelter system, the energy was improved by the density functional method. The activation energy of each channel was calculated. The RRKM model was established by using statistical theory to estimate the cracking rate of each channel, and the results were discussed with the related experimental results.