O(~3P)+HBr反应的立体动力学  

Quasi-Classical Trajectory Study of O(~3P)+HBr Reaction

作　　者：齐艳[1] 

机构地区：[1]大连交通大学理学院,辽宁大连116028

出　　处：《大连交通大学学报》2012年第5期109-112,共4页Journal of Dalian Jiaotong University

摘　　要：利用准经典轨线方法在LEPS势能面上对放热反应O(3P)+HBr(ν=0,j=0)→OH(ν',j')在碰撞能为0.4,0.8,1.2 eV下的矢量相关性质进行了计算研究,得到了k–j'两矢量相关的P(θr)分布,二面角分布P(r),以及四个微粉散射截面.计算结果显示产物角动量不仅沿着质心坐标系的Y轴取向,而且还在负Y轴方向定向.增加碰撞能使得OH产物更趋于前向散射,并与实验结果作比较,给出了合理的动力学解释.另外产物的角动量极化对碰撞能的改变敏感.The angular moment polarization of products and vector correlation between products and reagents of the O（3p） ＋ HBr （v, = 0, j = 0） →OH （v＇, j＇） reaction are studied using quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato （LEPS） potential energy surface （PES） at three collision energies of 0.4, 0.8 and 1.2 eV. The distributions of angle between k andj＇ P（θ）, dihedral angleP（Ф）, and the four polarization dependent generalized differential cross-section（PDDCS） are calculated. The results indicate that the product rotational angular momentum is not only aligned along Y-axis in center of mass （CM） frame, but also oriented along the negative Y-axis direction. Products of OH present more preferentially forward scat- tering trend with the increase in collision energy. The calculation is compared with experiment, and reasonable explanation is given. In addition, the angular moment polarization depends on the influence of collision energy sensitively.

关 键 词：矢量相关 立体动力学 准经典轨线方法 

分 类 号：O643.1[理学—物理化学]