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^+

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.