Coordinate space translation technique for simulation of electronic process in the ion-atom collision

Feng Wang*, Xuhai Hong, Jian Wang, Kwang S. Kim

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

18 引用 (Scopus)

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.

源语言英语
文章编号154308
期刊Journal of Chemical Physics
134
15
DOI
出版状态已出版 - 21 4月 2011

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