Theoretical Study on Stereodynamics of Reactions of N（^2D）＋H2→NH＋H and N（^2D）＋D2→ND＋D  

反应N（^2D）＋H2→NH＋H和N（^2D）＋D2→ND＋D的立体动力学理论研究

作　　者：岳现房[1,2] 程杰[1] 冯海冉[1] 李宏[1] Emilia L. Wu 

机构地区：[1]济宁学院物理与信息工程系,曲埠273155 [2]明尼苏达大学化工与材料科学系,明尼阿波利斯55455

出　　处：《Chinese Journal of Chemical Physics》2010年第4期381-386,I0001,共7页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS The authors thank Prof. Ke-li Han for providing stereodynamics QCT code, and thank Dr. T. S. Ho and Prof. H. Rabitz for providing the potential energy surface. This work is supported by the National Natural Science Foundation of China （No.10947103）, the Foundation for Outstanding Young Scientist in Shandong Province （No.2008BS01017）, and the Young Fhnding of Jining University （No.2009QNKJ02）.

摘　　要：The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. （J. Chem. Phys. 119, 3063 （2003））. The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis. These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.

关 键 词：STEREODYNAMICS Quasi-classical trajectory method Vector correlation Polarization-dependent differential cross-section Isotopic effect 

分 类 号：O[理学]