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

0579823 - ÚFP 2024 RIV US eng J - Journal Article
Inhester, L. - Li, Z. - Zhu, X. - Medvedev, Nikita - Wolf, T.J.A.
Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra.
Journal of Physical Chemistry Letters. Roč. 10, č. 21 (2019), s. 6536-6544. ISSN 1948-7185
R&D Projects: GA MŠMT LTT17015; GA MŠMT(CZ) LM2015083
EU Projects: European Commission(XE) 654148 - LASERLAB-EUROPE
Institutional support: RVO:61389021
Keywords : electrons * spectroscopy * core-electron spectra
OECD category: Optics (including laser optics and quantum optics)
Impact factor: 6.710, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02370

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.
Permanent Link: https://hdl.handle.net/11104/0348618