反应物NO的转动激发对反应N(4S)+NO(X2∏)→N2(X3∑g-)+O(3P)影响的立体动力学研究

摘要

The stereodynamic properties of the reaction N (4S)+NO (X2Ⅱ) → N2 (X3Σg-)+O (3P) in different initial reagent rotational states are studied theoretically by using the quasiclassical trajectory method on two lowest 3A" and 3A' potential energy surfaces at a collision energy of 0.6 eV. The vector properties of different rotational states on the two potential energy surfaces are discussed in detail. The results indicate that the rotational excitation of NO has a considerable influence on the stereodynamic property of reaction occurring on the 3A' potential energy surface, which can be ascribed to the early barrier on this potential energy surface.%采用准经典轨线方法,在碰撞能为0.6 eV时,研究了反应物NO分子的转动激发对发生在3A″和3A′势能面上的反应N(4S)+NO(X2∏)→N2(X3∑g-)+O(3P)的立体动力学性质的影响.详细讨论了在反应物分子的不同转动态下发生在两个势能面上反应的矢量性质.结果表明,反应物分子NO的转动激发对发生在3A′势能面上的立体动力学性质产生重大影响,这可能与该势能面上存在一个早期势垒有关.