基于~4A′′势能面研究C(~3P)+NO(X^2Π)→CO(X^1Σ^+)+N(~4S)反应的立体动力学性质  

Exploring the stereodynamics of C(~3P) +NO(X^2Π)→ CO(X^1Σ^+)+ N(~4S) reaction on ~4A′′ potential energy surface

作　　者：魏强[1] 

机构地区：[1]重庆理工大学光电学院应用物理系,重庆400054

出　　处：《物理学报》2015年第17期72-78,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11204392);重庆市教委基金(批准号:KJ1400920)资助的课题~~

摘　　要：运用准经典轨线方法(QCT),基于Abrahamsson等构造的~4A"势能面(Abrahamsson E Andersson S,Nyman G,Markovic N 2008 Phys.Chem.Chem.Phys.10 4400),在碰撞能为0.06 eV时,对C(~3p)+NO(X^2Π)→CO(X^1Σ^+)+N(~4S)反应立体动力学性质进行了理论研究.在考虑反应物NO转动和振动激发的条件下,计算了质心坐标系下k-j'矢量(k与j'分别为反应物速度与产物角动量)相关的P(θ_r)分布和k-k'-j'矢量(k'为产物相对速度)相关的P(Φ_r)分布.此外还计算了该反应的三个极化微分截面(2π/σ)(dσ_(00)/dω_t),(2π/σ)(dσ_(20)/dω_t)以及(2π/σ)(dσ_(22)+/dω_t).计算结果表明转动和振动激发对产物取向影响较大而对定向影响较小;对于三个极化微分截面,转动激发的影响不大,而振动激发的影响则较大.Studies on the dynamical stereochemistry of the titled reaction are carried out by the quasi-classical trajectory （QCT） method based on a new accurate ^4A′′ potential energy surface constructed by Abrahamsson and coworkers （Abrahamsson E Andersson S, Nyman G, Markovic N 2008 Phys. Chem. Chem. Phys. 10 4400） at a collision energy of 0.06 eV. The distribution p（θr） of the angle between k-j′and the angle distribution P （φr） in terms of k-k′-j′correlation have been calculated. Results indicate that the rotational angular momentum vector j′ of CO is preferentially aligned perpendicular to k and also oriented with respect to the k-k′ plane. Three polarization-dependent differential cross sections（2π/σ）（dσ00/dωt）, （2π/σ）（dσ20/dωt）, and （2π/σ）（dσ22＋/dωt） have also been calculated. The preference of backward scattering is found from the results of （2π/σ）（dσ00/dωt）. The behavior of （2π/σ）（dσ20/dωt） shows that the variation trend is opposite to that of （2π/σ）（dσ00/dωt）, which indicates that j′ is preferentially polarized along the direction perpendicular to k. The value of （2π/σ）（dσ22＋/dωt） is negative for all scattering angles, indicating the marked preference of product alignment along the y-axis. Furthermore, the influences of initial rotational and vibrational excitation on the reaction are shown and discussed. It is found that the initial vibrational excitation and rotational excitation have a larger influence on the alignment distribution of j′ but a weaker effect on the orientation distribution of j′ in the titled reaction. The influence of the initial vibrational excitation on the three polarization-dependent differential cross sections of product CO is stronger than that of the initial rotational excitation effect.

关 键 词：立体动力学 准经典轨线方法 转动激发 振动激发 

分 类 号：O643.1[理学—物理化学]