Theoretische Chemie, Universität Siegen, D-57068 Siegen, Germany.
J Phys Chem A. 2013 Aug 15;117(32):7492-501. doi: 10.1021/jp401608s. Epub 2013 May 28.
Reaction probabilities and cross sections for the ion-neutral molecule collision H(-) + H2 and its different isotopologues are presented. Quasi-classical trajectory, time-independent, and time-dependent quantum calculations are compared with experimental results. In the calculations, three different ab initio potentials have been used to clarify their applicability.
呈现了离子-中性分子碰撞 H(-) + H2 及其不同同位素的反应概率和截面。比较了准经典轨迹、时间无关和时间相关量子计算与实验结果。在计算中,使用了三种不同的从头算势能来澄清它们的适用性。