期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 21, 页码 6536-6544出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02370
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资金
- AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy
- Volkswagen Foundation
- German National Academy of Sciences Leopoldina [LPDS2013-14]
- Czech Ministry of Education, Youth and Sports, Czech Republic [LTT17015, LM2015083]
The advent of ultrashort soft X-ray pulse sources permits the use of established gas-phase spectroscopy methods to investigate ultrafast photochemistry in isolated molecules with element and site specificity. In the present study, we simulate excited-state wavepacket dynamics of a prototypical process, the ultrafast photo-dissociation of methyl iodide. Using the simulation, we calculate time-dependent excited-state carbon edge photoelectron and Auger electron spectra. We observe distinct signatures in both types of spectra and show their direct connection to C-I bond dissociation and charge rearrangement processes in the molecule. We demonstrate at the CH3I molecule that the observed signatures allow us to map the time-dependent dynamics of ultrafast photoinduced bond breaking with unprecedented detail.
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