CH_4与NO_2反应的微观机理及动力学性质的理论研究  

The theoretical investigation on the reaction of CH_4 with NO_2

作　　者：潘亚茹[1,2] 唐沂珍[1] 孙静俞[1] 王荣顺[1] 

机构地区：[1]东北师范大学化学学院功能材料化学研究所,吉林长春130024 [2]通化师范学院化学系,吉林通化134002

出　　处：《分子科学学报》2009年第6期379-384,共6页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20773021)

摘　　要：采用量子化学计算方法,研究了CH4+NO2反应直接氢抽提反应通道的机理和速率常数.该反应有3条反应通道分别生成CH3+HNO2,CH3+trans-HONO和CH3+cis-HONO.计算结果表明采用变分过渡态理论加小曲率隧道效应校正计算得到反应速率常数和已有的实验值很吻合.在整个研究温度区间,O原子提取H原子生成CH3+cis-HONO是反应的主要通道.Using quantum chemistry methods,we study the mechanisms and kinetics of CH4＋NO2 reaction.The results show that the rate constants obtained with the canonical variational transition state theory with a small curvature tunnelling correction are in good agreement with the available experimental data.As for the title reaction,three reaction channels are found to form CH3＋HNO2,CH3＋trans-HONO and CH3＋cis-HONO.Over the whole temperature region,the channel of O abstracts hydrogen to produce CH3＋cis-HONO is the most feasible.

关 键 词：NO2 CH4 反应机理 速率常数 

分 类 号：O641[理学—物理化学]