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Comparison of three methods for calculation of electron transfer probability in H + Ne |
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| Authors: | F Wang XH HongJ Wang BC GouJG Wang |
| Institution: | a Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, China b School of Physics, Beijing Institute of Technology, Beijing 100081, China c School of Science, Huzhou University, Zhejiang 313000, China d Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China |
| Abstract: | We have developed a theoretical model of ion-atom collisions where we described electron dynamics by the time-dependent density-functional theory (TDDFT) and the ion dynamics by classical mechanics through the Ehrenfest method. We have compared three methods to calculate the probability of electron transfer during H+ + Ne collision. By discussing these issues we shall be able to understand how these methods work, what their limitations are and whether they admit of any improvements. |
| Keywords: | Collision Electron transfer Time-dependent density functional theory |
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