CAJ | 학술논문

采用准经典轨线方法研究了在不同碰撞能下,碰撞反应N(4S)+NO(X2∏)→N2(X3∑-g)+O(3P)在两个最低势能面3A"和3A'产物与反应物之间的矢量相关.结果表明,对于不同的碰撞能,在两个势能面上反应产物的转动取向展示了不同的特征和趋势.发生在3A"势能面上的反应主要由外平面机理支配,而发生在3A'势能面上的反应倾向于受内平面机理支配.这些差异来自于两个势能面的不同构型.
채용준경전궤선방법연구료재불동팽당능하,팽당반응N(4S)+NO(X2∏)→N2(X3∑-g)+O(3P)재량개최저세능면3A"화3A'산물여반응물지간적시량상관.결과표명,대우불동적팽당능,재량개세능면상반응산물적전동취향전시료불동적특정화추세.발생재3A"세능면상적반응주요유외평면궤리지배,이발생재3A'세능면상적반응경향우수내평면궤리지배.저사차이래자우량개세능면적불동구형.
The vector correlations between products and reagents for the reaction N(4S)+NO(X2∏)→N2(X3∑-g)+O(3P) are studied by using quasiclassical trajectory (QCT) method at different collision energies on two lowest 3A" and 3A'potential energy surfaces (PESs). The results indicate that the product rotational polarizations on the two PESs exhibit different characters and trends at different collision energies. The rotational angular momentum j'of the product molecule N2 is not only aligned, but also is oriented on both PESs. The reaction occurred on the 3A" PES is mainly dominated by out-of-plane mechanism, while that occurred on the 3A' PES tends to be dominated by in-plane mechanism. All these differences arise from different configurations of the two PESs.