期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3218847
关键词
-
资金
- Deutsche Forschungsgemeinschaft
- Analysis and Control of Ultrafast Photoinduced Processes (subproject C7).
We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3218847]
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