甲烷与N_2^+反应机理的理论研究

Theoretical Studies on Reaction Mechanism of CH_4 and N_2^+ Reaction

利用量子化学理论对CH4和N2+的反应进行了理论研究,分析了反应势能面,得到了4条可能的反应通道.在所有的反应路径中,如果反应物所具有的能量较高,则路径PathP2(1),PathP2(2)和PathP3为主要反应通道,得到的产物应该是P2(CH3+N2H+)和P3(CH3++N2+H);如果反应物所具有的能量较低,则路径PathP1,PathP2(1)和PathP2(2)为主要反应通道,得到的产物应该是P1(CH4++N2)和P2(CH3+N2H+).

In Titan atmosphere the reaction of CH4 and N2＋ plays an important role.The theoretical study of the reaction potential energy surface information of the reaction of CH4 and N 2＋ with modern quantum chemistry theory gave four possible reaction channels.In all the reaction paths,if the reactants possess high energy,then path P2（1）,path P2（2） and path P3 will be the dominated paths,and the products should be（CH3 ＋ N2H ＋） for P2 and（CH3＋ ＋ N2＋ H） for P3.However,if the reactants have less energy,then path P1,path P2（1） and path P2（2） will be dominant and the product obtained may be P1（CH4＋ ＋ N2） and P2（CH3 ＋ N2H ＋）.