反应物振动激发对反应O＋＋DH(v＝0123j＝0)-上海有机化学.PDF

2011 年第 69 卷 化 学 学 报 Vol. 69, 2011 第 9 期, 1075～1080 ACTA CHIMICA SINICA No. 9, 1075～1080 ·研究论文· 反应物振动激发对反应 O＋＋DH (v＝0, 1, 2, 3, j ＝0)→OD＋＋H 影响的准经典轨线研究 孙海竹 刘新国* 刘会荣 ( 山东师范大学物理与电子科学学院 济南 250014) 摘要 运用准经典轨线方法, 基于 RODRIGO 势能面, 对碰撞能为 192.97 kJ/mol 时, O＋＋DH 反应的立体动力学性质进 行了理论研究, 对 k-j , k-k两矢量相关和 k-k-j 三矢量相关的分布函数、反应几率、反应截面, 以及产物转动取向参数 进行了详细的讨论. 结果表明, 反应物的振动量子数对 O＋＋DH (v ＝0, 1, 2, 3,j ＝0)→OD＋＋H 反应产生了较大的影响. 关键词 准经典轨线方法; 矢量相关; 振动量子数; 反应几率; 反应截面 ＋ Effect of Reagent Vibrational Excitation on the Reaction of O ＋DH (v＝0, 1, 2, 3, j ＝0)→OD＋＋H: A Quasi-classical Trajectory Study Sun, Haizhu Liu, Xinguo* Liu, Huirong (College of Physics and Electronics, Shandong Normal University, Jinan 250014) Abstract The dynamic stereochemistry of the O＋＋DH (v ＝0, 1, 2, 3, j ＝0)→OD＋＋H reactions were studied using the quasi-classical trajectory (QCT) method on RODRIGO surface. Results indicate that the reagent’s vibrational excitation has a considerable influence on the distribution of the k-j , k-k correlation and the k-k-j correlation. In addition, reaction probability and reaction cross section were found to be sensi- tive to the vibrational quantum number. Keywords quasi-classical trajectory method; vector correlation; vibrational quantum number; reaction probability; reaction cross section 作为经典的离子-分子反应, O＋＋H →OH＋＋H 反 反应截面并与准经典轨线(Q