Site-dependent nuclear dynamics in core-excited butadiene,Physical Chemistry Chemical Physics

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Site-dependent nuclear dynamics in core-excited butadiene
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-16 , DOI: 10.1039/d2cp03411e
Shabnam Oghbaiee ₁ , Mathieu Gisselbrecht ₁ , Noelle Walsh ₂ , Bart Oostenrijk ₁ , Joakim Laksman ₁ , Erik P Månsson ₁ , Anna Sankari ₁ , John H D Eland ₃ , Stacey L Sorensen ₁

Affiliation

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.

中文翻译：

核激发丁二烯中的位点相关核动力学

电子衰变和核动力学之间的对称性破坏和竞争是决定分子中初始核孔定位的记忆是否保留足够长的时间以影响碎裂的主要因素。我们调查了位于自由 1,3反式中不同位置的核心孔的命运丁二烯分子通过使用同步辐射选择性地将核心电子从不同的 C 1s 位点激发到 π* 轨道。涉及位于核心孔位点的键的断裂为位于末端碳位点的核心孔位的优先键断裂提供了明确的证据，而对于中央碳位点的空位，定位特征较弱。这种差异的起源归因于平面外振动，以及位于中心碳位点的空位的质子统计蒸发。

更新日期：2022-11-16

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