碰撞能和同位素取代对H+BrF→HBr+F反应立体动力学影响的理论研究

Influence of the collision energy and isotopic variant on the stereodynamics of reaction H + BrF→HBr + F

基于拟合得到的London-Eyring-Polanyi-Sato势能面,运用准经典轨线方法对H+BrF→HBr+F反应的立体动力学性质进行了理论研究.计算了反映矢量相关的角分布和对光诱导的双分子反应实验敏感的四个极化微分散射截面.结果表明:随着碰撞能的增加,产物的转动极化变强,并且产物的后向散射占主导地位.通过比较D+BrF→DBr+F和H+BrF→HBr+F反应的产物极化,揭示了明显的同位素效应.

Quasi-classical trajectory calculations are carried out for the exothermic reaction H ＋ BrF→HBr ＋ F on the latest London-Eyring-Polanyi-Sato potential energy surface. The product angular distributions which reflect the vector correlation are calculated. Polarization dependent differential cross sections which are sensitive to many photoinitiated bimolecular reactions are presented in the center of mass frame. The calculated results suggest that the product rotational polarization becomes stronger as collision energy increases and the products were mainly backward scatteried. By comparing the product polarization of reactions D ＋ BrF→DBr ＋ F and H ＋ BrF→HBr ＋ F,the isotope effects have also been revealed.