用准经典轨线方法研究O（~1D）＋DBr→OD＋Br反应的极化分布  

Study on the polarization distribution of the O（~1D）＋DBr→ OD＋Br reaction using quasi-classical trajectory method

作　　者：许雪松[1] 金坤[1] 荆波[1] 李磊[1] 

机构地区：[1]大连海事大学物理系,大连116026

出　　处：《科学通报》2011年第19期1509-1514,共6页Chinese Science Bulletin

基　　金：辽宁省教育厅高等学校科研计划(2009A099);中央高校基本科研业务费专项基金(2009JC09);辽宁省博士科研启动基金项目(20061047)资助

摘　　要：运用准经典轨线法结合Peterson从头计算势能面,在碰撞能为0.22eV时对O(1D)+DBr(v=0,j=0)→OD+Br反应进行了细致的立体动力学性质研究.极化微分反应截面(PDDCSs)给出了反应产物的散射方向.反映k与j′两矢量相关的函数P(θr)的分布表明产物分子的转动角动量j′在垂直于反应物相对速度矢量k的方向上有强烈的取向分布;反映k,k′与j′三矢量相关的函数P(θr)的分布表明产物转动角动量j′不仅有沿着y轴的取向效应,还有沿着y轴负方向的定向效应;描述产物转动角动量j′的空间分布函数P(θr,φr)说明反应垂直于散射平面极化.质量因子的不同,使得O(1D)+DBr反应的极化与O(1D)+HBr反应的极化有明显的差异,说明同位素效应比较明显.Theoretical studies of the stereodynamics for the reation O（1D）＋DBr→ OD＋Br have been carried out using the quasi-classical trajectory method on the ab initio global potential energy surface at 0.22 eV collision energy. The polarization-dependent differential cross-sections （PDDCSs） show the scattering direction of the product. The distribution P（θr） of the two vectors correlation between k and j′ shows that the rotational angular momentum polarization of the product molecule is quite strong. The function P（θr） which reflects the angle distribution of three vectors correlation k-k′-j′ indicates that j′ is not only aligned, but also oriented preferentially along the negative direction of the y-axis. There are two obvious distributions at （90°, 90°） and （90°, 270°） about the product rotational angular momentum P（θr, φr）, which indicate that the product molecule is preferentially polarized perpendicular to scattering plane. Comparing O（1D）＋DBr reaction with O（1D）＋HBr reaction, it can be seen that the degree of polarization distribution of O（1D）＋DBr reaction is weaker than that of O（1D）＋HBr reaction. That is due to the different quality factor of the two reactions, illuminating that the isotopic effect is relatively evident.

关 键 词：O(1D)+DBr 极化分布 准经典轨线方法 矢量相关 极化微分反应截面 

分 类 号：O643.1[理学—物理化学]