反应物振动激发对反应He+H_2^+→HeH^++H影响的准经典轨线研究

A Quasi-Classical Trajectory Study on the Effect of Reagent Vibrational Excitation on the Reaction of He+H_2^+→HeH^++H

基于PPA势能面(Palmieri,P.;Puzzarini,C.;Aquilanti,V.Mol.Phys.,2000,98:1835),运用准经典轨线(quasi-classical trajectory)方法,对反应He+H2+(v=0-2,j=0)→HeH++H的立体动力学性质进行了理论研究.结果表明,反应物振动激发对反应的k-j′两矢量相关和k-k′-j′三矢量相关分布都产生了较大影响.除此之外,极化微分反应截面对振动量子数v也非常敏感.

We studied the dynamical stereochemistry of the He＋H2^＋（v=0-2,j=0）→HeH^＋＋H reactions using the quasiclassical trajectory （QCT） method on a PPA surface （Palmieri, P. ; Puzzarini, C.; Aquilanti, V. Mol. Phys., 2000, 98： 1835）. Results indicate that the reagent＇s vibrational excitation has a considerable influence on the distributions of the k-j＇correlation and the k-k＇-j＇ correlation. In addition, polarization dependent generalized differential cross-sections were found to be sensitive to the vibrational number.