González-Lezana Tomás, Roncero Octavio, Honvault Pascal, Launay Jean-Michel, Bulut Niyazi, Aoiz F Javier, Bañares Luis
Instituto de Matemáticas y Física Fundamental (CSIC), Serrano 123, 28006 Madrid, Spain.
J Chem Phys. 2006 Sep 7;125(9):094314. doi: 10.1063/1.2336224.
The H+ + H2 exchange reaction has been studied theoretically by means of a different variety of methods as an exact time independent quantum mechanical, approximate quantum wave packet, statistical quantum, and quasiclassical trajectory approaches. Total and state-to-state reaction probabilities in terms of the collision energy for different values of the total angular momentum obtained with these methods are compared. The dynamics of the reaction is extensively studied at the collision energy of E(coll)=0.44 eV. Integral and differential cross sections and opacity functions at this collision energy have been calculated. In particular, the fairly good description of the exact quantum results provided by the statistical quantum method suggests that the dynamics of the process is governed by an insertion mechanism with the formation of a long-lived collision complex.
通过多种不同方法，从精确的与时间无关的量子力学、近似量子波包、统计量子以及准经典轨迹等角度，对H⁺ + H₂交换反应进行了理论研究。比较了用这些方法得到的不同总角动量值下，作为碰撞能量函数的总反应概率和态-态反应概率。在碰撞能量E(coll)=0.44 eV下，对该反应的动力学进行了广泛研究。计算了此碰撞能量下的积分和微分截面以及不透明度函数。特别地，统计量子方法对精确量子结果的相当好的描述表明，该过程的动力学由形成长寿命碰撞复合物的插入机制所支配。
