Theoretical study of stereodynamics for the reaction O(3P) ＋D2 (v=0, j=0) →OD＋D and isotope effect  

作　　者：许增慧 宗福建 

机构地区：[1]School of Physics, Shandong University

出　　处：《Chinese Physics B》2011年第6期189-196,共8页中国物理B（英文版）

摘　　要：Quasi-classical trajectory （QCT） calculations have been performed to study the product polarization behaviours in the reaction O（3p） ＋ D2 （v = 0, j = 0） → OD ＋ D. By running trajectories on the 3A′ and 3A″potential energy surfaces （PESs）, vector correlations such as the distributions of the polarization-dependent differential cross sections （PDDCSs）, the angular distributions of P（θr） and P（Фr） are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O（3p） ＋ H2 （v = 0, j = 0） → H ＋ H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces： the isotope mass effect has stronger influence on P（θr） and PDDCSs of the 3A′ PES while the opposite on P（Фr） of the 3A′ potential energy surface.Quasi-classical trajectory （QCT） calculations have been performed to study the product polarization behaviours in the reaction O（3p） ＋ D2 （v = 0, j = 0） → OD ＋ D. By running trajectories on the 3A′ and 3A″potential energy surfaces （PESs）, vector correlations such as the distributions of the polarization-dependent differential cross sections （PDDCSs）, the angular distributions of P（θr） and P（Фr） are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O（3p） ＋ H2 （v = 0, j = 0） → H ＋ H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces： the isotope mass effect has stronger influence on P（θr） and PDDCSs of the 3A′ PES while the opposite on P（Фr） of the 3A′ potential energy surface.

关 键 词：chemical stereodynamics quasiclassical trajectory calculation isotope effect vector correlation 

分 类 号：O643.1[理学—物理化学]