【摘要】 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.更多还原

【Abstract】 The vector correlations between products and reagents for the reaction N(4S)+NO(X2II)→N2(X3Σ-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.更多还原