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作 者:刘玉芳[1] 刘振中[1] 吕广申[1] 孙金锋[1]
机构地区:[1]河南师范大学物理与信息工程学院,新乡453007
出 处:《原子与分子物理学报》2006年第6期1145-1150,共6页Journal of Atomic and Molecular Physics
基 金:国家自然科学基金(10574039);河南省高校杰出科研人才创新工程项目(2006KYCX002);河南省教育厅自然科学研究项目(2003140028;200510476004)
摘 要:在扩展的London?Eyring?Polanyi?Sato(LEPS)势能面基础上,利用准经典轨线法在碰撞能Ecol=3.67 kcal/mol下研究了Cl+CH4→HCl+CH3和Cl+CD4→DCl+CD3反应,在质心系计算得到四个广义极化微分反应截面((PDDCS)(2π/σ)(dσ00/dωt)、(2π/σ)(dσ20/dωt)、(2π/σ)(dσ22+/dtω)、(2π/σ)(dσ21-/dωt)和k-k′-j′三矢量相关的极角分布p(r)、k-j′两矢量相关的p(rθ)分布以及用θr和r表示的产物转动角动量的空间分布.计算结果与有关实验及理论结果符合得很好,讨论了氯与甲烷和重氢甲烷反应的立体动力学同位素效应.The product polarization of the reactions Cl + CH4→HCl + CH3 and Cl + CD4→DCl + CD3 are calculated via the quasiclassical trajectory method based on extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) at the collision energy of 3.67 kcal/mol (0.16 eV). Four polarization dependent generalized differential cross sections (PDDCSs) (2π/δ) (dδ00/dωt ), (2π/δ) (dδ20/dωt ), (2π/δ) ( dδ22+/dωt ) and (2π/δ)( dδ21-/dωt ) have been presented in the center of mass (CM) frame, respectively. Furthermore, the distribution of dihedral angle p (Фr), the distribution of angle between k and j′, P (θr), and the angular distribution of product rotational vectors in the form of polar plots in θr and Фr have been calculated as well. The calculated results are in good agreement with the experimental and the theoretical results. The isotope effect of the Stereodynamics reactions of chlorine atoms with methane and perdeuterated methane are studied detailedly.
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