摘要
NO可以经过一系列反应通道从CH3O2自由基夺取氧,生成NO2和CH3O．在B3LYP／6-311++G++高基组水平上,使用Gamaioan98程序包对此反应体系的各物种进行了全优化,找到了4个单线态和2个三线态中间体、2个单线态和1个三线态过渡态,证明了2条单线态和1条3线态反应通道的存在,并阐明了反应机理,动力学研究表明,CH3O2+NO→TS3→IM4→CH3O+NO2是最可行的反应通道．
NO can attract oxygen atom from CH3O2 radical through multi-channel processes, forming NO2 and CH3O. Gaussioan98 program package was employed to fully optimized all species involving this reaction system, and 4 singlet and 2 triplet intermediates, 2 singlet and one triplet transition states have been found. Subsequently, 2 singlet and one triplet reaction channels have been confirmed. Kinetics study showed that CH3O2 ＋ NO→TS3→IM4→CH3O ＋ NO2 is the most energetically favorable reaction channel.
出处
《泰山学院学报》
2005年第6期76-79,共4页
Journal of Taishan University
