Fragmentation dynamics of doubly charged camphor molecule following C 1s Auger decay.
Fragmentation dynamics of doubly charged camphor molecule following C 1s Auger decay.
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DOI：
10.1039/d1cp05176h
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发表时间：
2022-01
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影响因子：
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通讯作者：
S. Sen;S. Mandal;Arnab Sen;R. Gopal;L. Ben Ltaief;S. Turchini;D. Catone;N. Zema;M. Coreno;R. Richter;M. Mudrich;S. Krishnan;V. Sharma
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文献类型：
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作者：
S. Sen;S. Mandal;Arnab Sen;R. Gopal;L. Ben Ltaief;S. Turchini;D. Catone;N. Zema;M. Coreno;R. Richter;M. Mudrich;S. Krishnan;V. Sharma
裂解动力学的气相，双电荷樟脑分子，形成的俄歇衰变后碳1 s电离，使用软X射线同步辐射，在这项工作中。结合光电子-光离子-光离子符合（VMI-PEPIPICO）的速度图成像技术用于电子能量和离子动量（按顺序）测量。实验研究的补充分子动力学模拟，进行NVT（摩尔，体积和温度）合奏。速度Verlet算法用于在各种内能下的时间积分。这些模拟验证了观察到的解离途径。由此，我们成功地推断出双电荷分子离子的内能对碎裂机制有重要的贡献。值得注意的是，在这些延迟电荷分离途径中的中性碎片的实验确定的能量中观察到了内部能量的显著特征，这需要更详细的理论研究来揭示确切的解离动力学。
The fragmentation dynamics of the gas-phase, doubly charged camphor molecule, formed by Auger decay following carbon 1s ionisation, using soft X-ray synchrotron radiation, is presented in this work. The technique of velocity map imaging combined with a photoelectron-photoion-photoion coincidence (VMI-PEPIPICO) is used for both electron energy and ion momentum (in-sequence) measurements. The experimental study is complemented by molecular dynamics simulation, performed with an NVT (moles, volume, and temperature) ensemble. Velocity Verlet algorithms were used for time integration at various internal energies. These simulations validate observed dissociation pathways. From these, we successfully deduce that the internal energy of the doubly charged molecular ion has a significant contribution to the fragmentation mechanism. Notably, a prominent signature of the internal energy was observed in the experimentally determined energies of the neutral fragment in these deferred charge separation pathways, entailing a more detailed theoretical study to uncover the exact dissociation dynamics.