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

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

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.

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 sensitive to the vibrational quantum number.