期刊
JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5029365
关键词
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资金
- European Research Council under the European Union/ERC [307270-ATTOSCOPE]
- National Centre of Competence in Research Molecular Ultrafast Science and Technology (NCCR-MUST), a research instrument of the Swiss National Science Foundation (SNSF)
- Ministry of Education and Science of Japan [15H05752]
- Grants-in-Aid for Scientific Research [15H05752] Funding Source: KAKEN
We present calculations of time-dependent photoelectron spectra of NO2 after excitation to the A-band for comparison with extreme-ultraviolet (XUV) time-resolved photoelectron spectroscopy. We employ newly calculated potential energy surfaces of the two lowest-lying coupled (2)A' states obtained from multi-reference configuration-interaction calculations to propagate the photo-excited wave packet using a split-step-operator method. The propagation includes the nonadiabatic coupling of the potential surfaces as well as the explicit interaction with the pump pulse centered at 3.1 eV (400 nm). A semiclassical approach to calculate the time-dependent photoelectron spectrum arising from the ionization to the eight energetically lowest-lying states of the cation allows us to reproduce the static experimental spectrum up to a binding energy of 16 eV and enables direct comparisons with XUV time-resolved photoelectron spectroscopy. Published by AIP Publishing.
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