Deconvolution of the X-ray absorption spectrum of <i>trans</i>-1,3-butadiene with resonant Auger spectroscopy

Holland, David M. P.; Suchan, Jiří; Janoš, Jiří; Bacellar, Camila; Leroy, Ludmila; Barillot, Thomas R.; Longetti, Luca; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Chergui, Majed; Muchová, Eva; Ingle, Rebecca A.

doi:10.1039/d4cp00053f

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp00053f

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Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy

David M. P. Holland,

Jiří Suchan,

Jiří Janoš

et al.

Abstract: 2D Resonant Auger maps showing the site-specific excitations in butadiene.

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Cited by 2 publications

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Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

Fouda,

Southworth,

2024

J. Chem. Theory Comput.

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The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the X-ray damage effects observed in X-ray scattering measurements of biological and chemical materials, as well as in medical applications involving Auger electron-emitting radionuclides. Traditionally, these processes are modeled using simulations that describe the electronic structure at an atomic level, thereby omitting molecular bonding effects. This work addresses the gap by introducing a novel approach that couples Auger−Meitner decay to nuclear dynamics across multiple decay steps, by developing a decay spawning dynamics algorithm and applying it to potential energy surfaces characterized with ab initio molecular dynamics simulations. We showcase the approach on a model decay cascade following K-shell ionization of IBr and subsequent Kβ fluorescence decay. We examine two competing channels that undergo two decay steps, resulting in ion pairs with a total 3+ charge state. This approach provides a continuous description of the electron transfer dynamics occurring during the multistep decay cascade and molecular fragmentation, revealing the combined inner-shell decay and charge transfer time scale to be approximately 75 fs. Our computed kinetic energies of ion fragments show good agreement with experimental data.

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Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

Fouda,

Southworth,

2024

J. Chem. Theory Comput.

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Simulating passage through a cascade of conical intersections with collapse-to-a-block molecular dynamics

Liang,

Levine

2024

Molecular Physics

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Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy

Abstract: 2D Resonant Auger maps showing the site-specific excitations in butadiene.

Cited by 2 publications

References 70 publications

Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

Simulating passage through a cascade of conical intersections with collapse-to-a-block molecular dynamics

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