期刊
PHYSICAL REVIEW A
卷 86, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.86.043426
关键词
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资金
- John-von-Neumann Institute, Research Centre Juelich [ehu01]
- OTKA [NN103251]
- CNRS-MTA
- [TAMOP 4.2.2.C-11/1/KONV-2012-0001]
The nonadiabatically coupled dynamics of electrons and nuclei is investigated for the ozone molecule on the attosecond time scale. A coherent superposition of nuclear wave packets located on different electronic states in the Chappuis and in the Hartley bands are created by pump pulses. The multiconfiguration time-dependent Hartree method is used to solve the coupled nuclear quantum dynamics in the framework of the adiabatic separation of the time-dependent Schrodinger equation including nonadiabatic couplings. Our nuclear wave-packet calculations demonstrate that the coherence between Hartley state B and one of the Chappuis states (Chappuis 1) is significantly large, while it is almost negligible for the other two cases (between Hartley B and Chappuis 2 or between Chappuis 1 and Chappuis 2). At present we limited our description of the electronic motion to the Franck-Condon region only due to the localization of the nuclear wave packets around this point during the first 5-6 fs.
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