期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4819122
关键词
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资金
- National Basic Research program of China [2013CB922200]
- NSAF [10876003]
- National Natural Science Foundation of China [11074022]
- Defense Industrial Technology Development Program [B1520110011]
Based on the time-dependent density functional theory, a method is developed to study ion-atom collision dynamics, which self-consistently couples the quantum mechanical description of electron dynamics with the classical treatment of the ion motion. Employing real-time and real-space method, the coordinate space translation technique is introduced to allow one to focus on the region of target or projectile depending on the actual concerned process. The benchmark calculations are performed for the collisions of He2+ + Ne, and the time evolution of electron density distribution is monitored, which provides interesting details of the interaction dynamics between the electrons and ion cores. The cross sections of single and many electron capture and loss have been calculated in the energy range of 1-1000 keV/amu, and the results show a good agreement with the available experiments over a wide range of impact energies. (C) 2013 AIP Publishing LLC.
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