论文标题
离子 - 分子碰撞问题的经典行程时间依赖时间均值场理论
Classical-trajectory time-dependent mean-field theory for ion-molecule collision problems
论文作者
论文摘要
提出了一个平均场模型，以描述$ \ hbar = 0 $级别在离子 - 分子碰撞中的电子传输过程，并将其应用于涉及水和氨分子的碰撞。多中心模型电势解释了分子结构和几何形状。它们包括电荷筛选参数，在最先进的模型中，这些参数取决于电离的瞬时程度，从而考虑了动态筛选效果。这项工作是使用经典的蒙特卡洛法实施的，即，用于代表最初填充的轨道的经典统计集合解决了汉密尔顿的方程。时间演变的轨迹被分类为电离和电子捕获事件，对随后的单粒子概率进行了多项式分析，以计算涉及单电子和多电子过渡的过程的差分和总横截面。与实验数据进行比较，并以前报道的计算阐明了该方法的功能和局限性。
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the molecular structure and geometry. They include charge screening parameters which in the most advanced version of the model depend on the instantaneous degree of ionization so that dynamical screening effects are taken into account. The work is implemented using the classical-trajectory Monte Carlo method, i.e., Hamilton's equations are solved for classical statistical ensembles that represent the initially populated orbitals. The time-evolved trajectories are sorted into ionizing and electron capture events, and a multinomial analysis of the ensuing single-particle probabilities is employed to calculate differential and total cross sections for processes that involve single- and multiple-electron transitions. Comparison is made with experimental data and some previously reported calculations to shed light on the capabilities and limitations of the approach.
