Impact of Atomic Substitution on Core-Hole Relaxation Dynamics: A Study of Br$_2$ and IBr
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866911183843360768 |
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| author | Bhat, Nivedita Nam, Yeonsig Young, Linda Southworth, Stephen H. Ho, Phay J. |
| author_facet | Bhat, Nivedita Nam, Yeonsig Young, Linda Southworth, Stephen H. Ho, Phay J. |
| contents | Understanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. In this study, we investigate the influence of atomic substitution on core-hole relaxation dynamics and molecular fragmentation in Br2 and IBr, initiated by x-ray absorption at the Br K-edge. Using a combination of X-ray/ion coincidence measurements and Monte Carlo/molecular dynamics simulations, we track charge distribution and the kinetic energy release (KER) of fragment ions with a total charge from 2+ to 8+. For both molecules, the simulated KER values show good agreement with experiment across different fragmentation channels. Our comparison reveals that substituting Br with the heavier I atom in IBr has minimal impact on the inner-shell electronic decay process, but significantly influences nuclear motion, leading to slower dissociation, thereby a KER close to the Coulomb limit, an effect attributed to the atomic mass. These findings highlight the interplay between electronic and nuclear effects in molecular fragmentation, particularly in heavy-element species, and provide new insights into medical therapies, structural biology, and astrophysics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_24915 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Impact of Atomic Substitution on Core-Hole Relaxation Dynamics: A Study of Br$_2$ and IBr Bhat, Nivedita Nam, Yeonsig Young, Linda Southworth, Stephen H. Ho, Phay J. Atomic and Molecular Clusters Understanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. In this study, we investigate the influence of atomic substitution on core-hole relaxation dynamics and molecular fragmentation in Br2 and IBr, initiated by x-ray absorption at the Br K-edge. Using a combination of X-ray/ion coincidence measurements and Monte Carlo/molecular dynamics simulations, we track charge distribution and the kinetic energy release (KER) of fragment ions with a total charge from 2+ to 8+. For both molecules, the simulated KER values show good agreement with experiment across different fragmentation channels. Our comparison reveals that substituting Br with the heavier I atom in IBr has minimal impact on the inner-shell electronic decay process, but significantly influences nuclear motion, leading to slower dissociation, thereby a KER close to the Coulomb limit, an effect attributed to the atomic mass. These findings highlight the interplay between electronic and nuclear effects in molecular fragmentation, particularly in heavy-element species, and provide new insights into medical therapies, structural biology, and astrophysics. |
| title | Impact of Atomic Substitution on Core-Hole Relaxation Dynamics: A Study of Br$_2$ and IBr |
| topic | Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2509.24915 |