O+CH_4→OH+CH_3反应的矢量相关研究  

Vector Correlation Study of the Reaction O+CH_4→OH+CH_3

作　　者：吕广申[1] 李媛[1] 

机构地区：[1]商丘师范学院物理与信息工程系,河南商丘476000

出　　处：《洛阳理工学院学报（自然科学版）》2010年第4期17-20,共4页Journal of Luoyang Institute of Science and Technology：Natural Science Edition

摘　　要：在扩展的London-Eyring-Polanyi-Sato(LEPS)势能面上,运用准经典轨线法在碰撞能E_(col)=53.35 kJ/mol条件下研究了O+CH_4→OH+CH_3反应。在质心系下计算得到了广义极化微分反应截面PDDCS、k-j′两矢量相关的P(θ_r)分布和k-k′-j′三矢量相关的P(φ_r)分布。结果与有关实验和理论符合得很好,很好地再现了反应过程和生成物的分布特点。The reaction O＋CH4→OH＋CH3 is calculated via the q uasiclassical trajectory method based on extended London- Eyring-Polanyi-Sato （LEPS） potential energy surface at the collision energy of Ecol =53.35 kJ/mol. The generalized polarizationdependent differential cross-sections （PDDCSs） have been presented in the center of mass （CM） frame and the distribution ot dihedral angle p（φr）, the distribution of angle between k and j＇ have been calculated as well. The calculations are in good agreement with experiment and theory and the process of the reaction and the character of the product distribution are well described.

关 键 词：准经典轨线 立体动力学 矢量相关 

分 类 号：O6-39[理学—化学]