Journal Article

PUBDB-2019-03705

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

Inhester, L. (Corresponding author)CFEL*Extern*XFEL.EU*DESY* ; Li, Z. (Corresponding author)CFEL*Extern* ; Zhu, X. (Corresponding author) ; Medvedev, N. (Corresponding author)Extern*XFEL.EU* ; Wolf, T. (Corresponding author)Extern*

2019
ACS Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jpclett.9b02370  doi:10.3204/PUBDB-2019-03705

Abstract: 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.

Note: © American Chemical Society

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Contributing Institute(s):

1. FS-CFEL-3 (CFEL-DESYT)
2. CFEL-Theory (FS-CFEL-3)

Research Program(s):

1. 6211 - Extreme States of Matter: From Cold Ions to Hot Plasmas (POF3-621) (POF3-621)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2019

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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