Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces

Cornetta, Lucas M.; Martı́nez, Todd J.; Varella, Márcio T. do N.

doi:10.1039/d1cp05663h

Cited by 4 publications

(8 citation statements)

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“…Reproduced from Ref. [40] with permission from the Royal Society of Chemistry Fig. 4 (a) TOF background-subtracted electron scattering spectrum for H 2 (green circle) The curves are obtained by computer fitting of the whole spectrum (blue curve) decomposed into the X 1 Σ + g  b 3 Σ + u transition (red curve) and the higher-lying H 2 states (green curve).…”

Section: Discussionmentioning

confidence: 99%

“…The mixed quantum-classic (MxQC) on-the-fly techniques can also account for nuclear quantum effects, in particular non-adiabatic transitions, without a prohibitive increase in the numerical burden [34]. While several types of these methodologies have been proposed, we focus here on the trajectory surface hopping (TSH) [35,36] and ab initio multiple spawning (AIMS) [37] methods, as these have been used recently in DEA simulations [38][39][40].…”

Section: On-the-fly Dea Dynamicsmentioning

confidence: 99%

“…The AIMS method was adapted to the DEA process [40], in which a generalization of the survival probability for non-adiabatic dynamics was proposed. The working expression for the DEA cross-section is given by…”

Section: Multiple Spawningmentioning

confidence: 99%

“…The AIMS-based DEA method was applied to 5-bromo-uracil (5BrU), specifically to simulate the dynamics triggered by the formation of the π 2 ¿ resonance [40]. At the optimal geometry of the neutral target, there are four anionic states [48], i.e., a dipole-bound state (DBS), a valence bound state (π 1 ¿ ), and two shape resonances (σ CBr ¿ and π 2 ¿ ).…”

Section: Multiple Spawningmentioning

confidence: 99%

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Electron scattering processes: fundamentals, challenges, advances, and opportunities

Ptasińska

Varella²,

Khakoo³

et al. 2022

Eur. Phys. J. D

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Much effort has been devoted to describing qualitatively and quantitatively electron scattering processes due to their ever-increasing importance in many industrial and medical applications. We present achievements made in the last years, focusing on some of the advancements and recent progress in the field. Particular reference is made on concrete case studies to probe the level of accord in cross-section data obtained from experiments and theory, as well as on selected instrumentation developments to probe dynamics of dissociative processes induced by electron impact. We stress that the purpose of this colloquium paper is not to be a comprehensive review but rather to provide a snapshot of different research topics in electron scattering by pointing out certain challenges and, therefore, indicating opportunities to facilitate further experimental and theoretical work.

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Section: Discussionmentioning

confidence: 99%

Section: On-the-fly Dea Dynamicsmentioning

confidence: 99%

Section: Multiple Spawningmentioning

confidence: 99%

Section: Multiple Spawningmentioning

confidence: 99%

See 2 more Smart Citations

Electron scattering processes: fundamentals, challenges, advances, and opportunities

Ptasińska

Varella²,

Khakoo³

et al. 2022

Eur. Phys. J. D

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“…Even though their coupling to the dissociative s* state still plays an important role in the dissociation process. 102,119 The fragmentation spectra at low energies below 4 eV are dominated by halogen or U-yl anions being highly reactive. Formation of these species was observed in early photolysis experiments.…”

Section: Halouracilsmentioning

confidence: 99%

Interaction of low-energy electrons with radiosensitizers

Sedmidubská,

Kočišek

2024

Phys. Chem. Chem. Phys.

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Excitation and fragmentation of the dielectric gas C4F7N: Electrons vs photons

Ovad

Sapunar

Sršeň

et al. 2023

The Journal of Chemical Physics

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C4F7N is a promising candidate for the replacement of sulfur hexafluoride as an insulating medium and it is important to understand the chemical changes initiated in the molecule by collision with free electrons, specifically the formation of neutral fragments. The first step of neutral fragmentation is electronic excitation, yet neither the absorption spectrum in the vacuum ultraviolet (VUV) region nor the electron energy loss spectrum has previously been reported. Here, we experimentally probed the excited states by VUV photoabsorption spectroscopy and electron energy loss spectroscopy (EELS). We found that the distribution of states populated upon electron impact with low-energy electrons is significantly different from that following photoabsorption. This difference was confirmed and interpreted with ab initio modeling of both VUV and EELS spectra. We propose here a new computational protocol for the simulation of EELS spectra combining the Born approximation withapproximate forms of correlated wave functions, which allows us to calculate the (usually very expensive) scattering cross sections at a cost similar to the calculation of oscillator strengths. Finally, we perform semi-classical non-adiabatic dynamics simulations to investigate the possible neutral fragments of the molecule formed through electron-induced neutral dissociation. We show that the product distribution is highly non-statistical.

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Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces

Abstract: Electron induced dissociation reactions are relevant to many fields, ranging from prebiotic chemistry to cancer treatments. However, the simulation of dissociation electron attachment (DEA) dynamics is very challenging because the...

Cited by 4 publications

References 86 publications

Electron scattering processes: fundamentals, challenges, advances, and opportunities

Electron scattering processes: fundamentals, challenges, advances, and opportunities

Interaction of low-energy electrons with radiosensitizers

Excitation and fragmentation of the dielectric gas C4F7N: Electrons vs photons

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