反应物NO的振动激发对反应C(^(3)P)+NO(X^(2)Π)→CO(X^(1)Σ^(+))+N(^(2)D)立体动力学性质的影响  

Effect of Vibrational Excitations of NO on Stereodynamics for Reaction C(^(3)P)+NO(X^(2)Π)→CO(X^(1)Σ^(+))+N(^(2)D)

作　　者：马建军[1] 邹勇[1] MA Jianjun;ZOU Yong(School of Mathematics and Physics,Anhui University of Technology,Maanshan,Anhui 243002,China)

机构地区：[1]安徽工业大学数理学院,安徽马鞍山243002

出　　处：《计算物理》2021年第2期224-230,共7页Chinese Journal of Computational Physics

基　　金：安徽高校自然科学研究重点项目(KJ2018A0051)资助。

摘　　要：采用准经典轨线方法研究碰撞能为0.23 eV时,反应物分子NO在不同初始振动态(v=0~3)下发生在两个电子态(^(2)A″和^(2)A′)势能面上反应C(^(3)P)+NO(X^(2)Π)→CO(X^(1)Σ^(+))+N(^(2)D)的立体动力学性质。计算反应产物的转动角动量矢量分布(P(θ_(r))和P(Ф_(r)))以及微分散射截面(P00(ω_(t))P20(ω_(t)))。结果表明:反应物的振动激发对发生在^(2)A′势能面上的反应立体动力学性质影响显著,而对发生在^(2)A″势能面上的反应立体动力学性质影响较小,这可能与两个势能面的构型有关。在两个电子态势能面上发生的反应均受内平面反应机理支配。Stereodynamic properties of reaction C(^(3)P) + NO(X^(2)Π)→ CO(X^(1)Σ^(+)) + N(^(2)D) in different initial reagent vibrational states(v=0-3) are studied with quasiclassical trajectory method on potential energy surfaces(^(2)A″ and ^(2)A′) at a collision energy of 0.23 eV. Angular distributions(P(θ_(r)),P(Ф_(r))) and PDDCSs((P00(ω_(t))P20(ω_(t)))) in initial state are shown. It manifests that the vibrational excitation of NO has obvious influence on stereodynamic property of reaction occurring on ^(2)A′ PES, while it has weak effect on that occurring on ^(2)A″ PES. It can be ascribed to character of potential energy surface.The reactions on two PESs are mainly governed by the ‘in-plane’ mechanism.

关 键 词：准经典轨线 振动激发 立体动力学 

分 类 号：O561.5[理学—原子与分子物理]