| CH_4与NO_2反应的微观机理及动力学性质的理论研究 |
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| 引用本文： | 潘亚茹,唐沂珍,孙静俞,王荣顺.CH_4与NO_2反应的微观机理及动力学性质的理论研究[J].分子科学学报,2009,25(6). |
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| 作者姓名： | 潘亚茹 唐沂珍 孙静俞 王荣顺 |
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| 作者单位： | 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;通化师范学院化学系,吉林,通化,134002
2. 东北师范大学化学学院功能材料化学研究所,吉林,长春,130024 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 摘 要： | 采用量子化学计算方法,研究了CH_4+NO_2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CH_3+HNO_2,CH_3+trans-HONO和CH_3+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CH_3+cis-HONO是反应的主要通道.
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| 关 键 词： | 反应机理 速率常数 |
The theoretical investigation on the reaction of CH_4 with NO_2 |
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| PAN Ya-ru,TANG Yi-zhen,SUN Jing-yu,WANG Rong-shun.The theoretical investigation on the reaction of CH_4 with NO_2[J].Journal of Molecular Science,2009,25(6). |
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| Authors: | PAN Ya-ru TANG Yi-zhen SUN Jing-yu WANG Rong-shun |
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| Institution: | PAN Ya-ru1,2,TANG Yi-zhen1,SUN Jing-yu1,WANG Rong-shun1(1.Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China,2.Department of Chemistry,Tonghua Teachers College,Tonghua 134002,China) |
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| Abstract: | 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... |
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| Keywords: | NO_2 CH_4 NO_2 CH_4 mechanism rate constants |
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