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”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.