Issue 47, 2022

Site-dependent nuclear dynamics in core-excited butadiene

Abstract

Symmetry breaking and competition between electronic decay and nuclear dynamics are major factors determining whether the memory of the initial core-hole localisation in a molecule is retained long enough to affect fragmentation. We investigate the fate of core holes localised at different sites in the free 1,3 trans butadiene molecule by using synchrotron radiation to selectively excite core electrons from different C 1s sites to π* orbitals. Fragmentation involving bonds localised at the site of the core hole provides clear evidence for preferential bond breaking for a core hole located at the terminal carbon site, while the signature of localisation is weak for a vacancy on the central carbon site. The origin of this difference is attributed to out-of-plane vibrations, and statistical evaporation of protons for vacancies located at the central carbon sites.

Graphical abstract: Site-dependent nuclear dynamics in core-excited butadiene

Supplementary files

Article information

Article type
Paper
Submitted
25 jul. 2022
Accepted
31 oct. 2022
First published
16 nov. 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 28825-28830

Site-dependent nuclear dynamics in core-excited butadiene

S. Oghbaiee, M. Gisselbrecht, N. Walsh, B. Oostenrijk, J. Laksman, E. P. Månsson, A. Sankari, J. H. D. Eland and S. L. Sorensen, Phys. Chem. Chem. Phys., 2022, 24, 28825 DOI: 10.1039/D2CP03411E

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