摘要
对甲醛单分子热反应模拟给出了分子渠道Ｅｃｋａｒｔ垒，计算了该渠道在不同温度下的隧道校正因子，研究了分子渠道与游离基渠道间的相互作用，计算了存在反应渠道间相互作用时各渠道的Ｋ＿（ｕｎｉ）（ｉ）、Ｅａ（ｉ），分子渠道考虑隧道效应，而游离基渠道无隧道效应，计算结果与实验结果一致。
In this paper,we have obtained molecular Eckart barrier in thermal unimolecular reaction system,of formaldehyde,calculated the tunneling correction factor for this channel under several different temperatures,which proved the fact that tunneling effect under lower temperature is evident,and studied the interaction of molecular and radical channels,and calculated k(uni)(i),Ea(i) for each channel when tunneling effect was Considered for molecular channel but not existed in radical channel.The calculated results are in agreement with those from the experiments.
出处
《高等学校化学学报》
CSCD
北大核心
1994年第5期729-734,共6页
Chemical Journal of Chinese Universities
关键词
甲醛
化学动力学
隧道效应
Eckart barrier
Formaldehyde
Tunneling correction factor
Interaction of channels
