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首页> 外文期刊>The Journal of Chemical Physics >Coordinate space translation technique for simulation of electronic process in the ion-atom collision
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Coordinate space translation technique for simulation of electronic process in the ion-atom collision

机译：坐标空间转换技术在离子-原子碰撞中模拟电子过程

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摘要

Recently we developed a theoretical model of ion-atom collisions, which was made on the basis of a time-dependent density functional theory description of the electron dynamics and a classical treatment of the heavy particle motion. Taking advantage of the real-space grid method, we introduce a coordinate space translation technique to allow one to focus on a certain space of interest such as the region around the projectile or the target. Benchmark calculations are given for collisions between proton and oxygen over a wide range of impact energy. To extract the probability of charge transfer, the formulation of Ldde and Dreizler [J. Phys. B 16, 3973 (1983)] has been generalized to ensemble-averaging application in the particular case of O(~3P). Charge transfer total cross sections are calculated, showing fairly good agreements between experimental data and present theoretical results.
机译：最近，我们开发了离子-原子碰撞的理论模型，该模型基于对电子动力学的时变密度泛函理论描述和对重粒子运动的经典处理而建立。利用实空间网格方法，我们引入了一种坐标空间转换技术，以使人们可以专注于某个特定的空间，例如射弹或目标周围的区域。基准计算给出了质子与氧气在大范围碰撞能量下的碰撞。为了提取电荷转移的可能性，Ldde和Dreizler的公式[J.物理B 16，3973（1983）]已被推广到O（〜3P）的特定情况下的集合平均应用。计算了电荷转移的总横截面，显示出实验数据与当前理论结果之间的良好一致性。

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