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Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

MPG-Autoren
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Li,  Z.
School of Physics, Peking University;
International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

Externe Ressourcen

https://arxiv.org/abs/1908.06930v1
(Preprint)

https://arxiv.org/abs/1908.06930v2
(Postprint)

https://dx.doi.org/10.1021/acs.jpclett.9b02370
(Verlagsversion)

Volltexte (beschränkter Zugriff)
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Volltexte (frei zugänglich)

1908.06930v2.pdf
(Postprint), 1013KB

Ergänzendes Material (frei zugänglich)

jz9b02370_si_001.pdf
(Ergänzendes Material), 641KB

Zitation

Inhester, L., Li, Z., Zhu, X., Medvedev, N., & Wolf, T. J. A. (2019). Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra. The Journal of Physical Chemistry Letters, 10(21), 6536-6544. doi:10.1021/acs.jpclett.9b02370.


Zitierlink: https://hdl.handle.net/21.11116/0000-0005-D900-6
Zusammenfassung
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 photodissociation 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.