期刊
STRUCTURAL DYNAMICS-US
卷 2, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4919794
关键词
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资金
- excellence cluster 'The Hamburg Centre for Ultrafast Imaging-Structure, Dynamics and Control of Matter at the Atomic Scale' of the Deutsche Forschungsgemeinschaft
- National Natural Science Foundation of China [11004007]
- Fundamental Research Funds for the Central Universities of China
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging. (C) 2015 Author(s).
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