CH_3CN与NO^+反应动力学的理论研究  

Theoretical studies on kinetics for the reaction of CH_3CN and NO^+

作　　者：田蕾[1] 傅强[1] 潘亚茹[1] 崔丽颖[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

出　　处：《东北师大学报（自然科学版）》2006年第2期76-81,共6页Journal of Northeast Normal University(Natural Science Edition)

基　　金：吉林省科技发展计划项目(20000133)

摘　　要：用密度泛函理论在QCISD/6-311++G**//B3LYP/6-311G*水平上对星际分子CH3CN和NO+的反应机理和动力学进行了理论研究,得到了体系的势能面信息和可能的反应机理:CH3CN和NO+反应中共存在9个反应通道、4种中间体和11种过渡态,并得到CH2+CHN2O,CH2C+N2OH,CH3NC+NO+和CH3C++N2O 4种产物;从能量变化角度考虑,CH3CN+NO+→CH3NC+NO+应为主反应通道.The mechanism of the CH3CN ＋ NO＋ reaction in gas phase had been studied at QCISD/6- 311 ＋ ＋ G^＊＊//B3LYP/6- 311G^＊ level by using density functional theory. The intrinsic reaction coordinate （IRC） calculations at the same level were also carried out to check the connection between all the critical structures located on the potential energy surface. Single point energies were ealeulated on the QCISD/6 - 311 ＋ ＋ G^＊＊ level. The results show that the reaction system of the title reaction involves nine paths, producing CH2^＋CHN2O,CH2C^＋N2OH,CH3NC＋N2O^＋products, respectively. The CH3CN^＋ NO^＋→CH3NC＋ NO^＋ is the dominant reaction path.

关 键 词：CH3CN NO^+ 密度泛函理论 反应机理 

分 类 号：O641[理学—物理化学]