Electronic Decay Cascades in Chemical Environment

Gokhberg, Kirill; Kuleff, Alexander I.; Cederbaum, Lorenz S.

doi:10.1016/b978-0-12-817234-6.00010-6

Cited by 2 publications

(3 citation statements)

References 165 publications

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“…A yet rare example of a testbench system for different levels of theoretical approaches toward ICEC is the bio-relevant magnesium dication Mg 2+ in proximity of an assisting water molecule which has been originally proposed for ICEC [25] and discussed for its potential cascades of related intermolecular energy transfer processes [38,39], before it has been reinterpreted and expanded across the other alkaline and alkaline-earth cations in terms of their respective ICEC radius [36]. It is thus an interesting system to test alternative numerical approaches beyond the asymptotic approximation (cf section 3.3 for a discussion on R-matrix investigations of a microhydrated proton as technical precursor system, and section 5.3 for a discussion on its perspectives towards microhydrated alkaline and alkaline-earth metal cations) [36].…”

Section: Alkali or Alkaline Earth Metal Ion With A Water Moleculementioning

confidence: 99%

“…Radiation from the Sun, radioactive substances, or x-rays can cause damage in living organisms. Indeed, it has been recently found that the damage due to radiation can spread exponentially through the human body by a cascade of decay processes of chemical compounds which release numerous slow electrons [38,39]. Decay processes related to radiation damage include Auger decay, interatomic Coulombic decay, superexchange ICD, and ETMD, which have attracted considerable attention over the last decade [107].…”

Section: Icec In Microhydrated Cationsmentioning

confidence: 99%

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Interatomic Coulombic electron capture: the story so far

Bande,

Fasshauer,

Molle

et al. 2023

J. Phys. B: At. Mol. Opt. Phys.

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Inter-particle Coulombic electron capture (ICEC) is an environment-enabled electron capture process by means of which a free electron can be eﬃciently attached to a system (e.g. ion, atom, molecule, or quantum dot). The excess electron attachment energy is simultaneously transferred to a neighboring system which concomitantly undergoes ionization (or excitation). ICEC has been theoretically predicted in van-der-Waals and in hydrogen-bonded systems as well as in quantum dot arrays. The theoretical approaches employed in these works range from analytical models to electronic structure and (quantum) dynamical calculations. In this article, we provide a comprehensive review of the main theoretical approaches that have been developed and employed to investigate ICEC and summarize the main conclusions learned from these works. Since knowledge on ICEC is still in its early stage, we conclude this review with our own views and proposals on the future perspectives for the research in ICEC.

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Section: Alkali or Alkaline Earth Metal Ion With A Water Moleculementioning

confidence: 99%

Section: Icec In Microhydrated Cationsmentioning

confidence: 99%

Interatomic Coulombic electron capture: the story so far

Bande,

Fasshauer,

Molle

et al. 2023

J. Phys. B: At. Mol. Opt. Phys.

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“…Apart from some modifications in the energetics, the Auger process and its efficiency are very little affected by the chemical environment of the ionized molecule. , The presence of weakly bound neighbors, as is the case of biomatter and solutions, opens a whole plethora of very efficient, nonlocal electronic decay processes that involve electrons from the systems in the environment. , These processes also terminate by creating two vacancies, which are, however, distributed on different molecules. This might substantially reduce the probability for fragmentation of the initially ionized molecule and thus might appear as a protective mechanism in biomatter.…”

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confidence: 99%

Two-Sided Impact of Water on the Relaxation of Inner-Valence Vacancies of Biologically Relevant Molecules

Skitnevskaya

Gokhberg

Trofimov

et al. 2023

J. Phys. Chem. Lett.

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After ionization of an inner-valence electron of molecules, the resulting cation-radicals store substantial internal energy which, if sufficient, can trigger ejection of an additional electron in an Auger decay usually followed by molecule fragmentation. In the environment, intermolecular Coulombic decay (ICD) and electron-transfer mediated decay (ETMD) are also operative, resulting in one or two electrons being ejected from a neighbor, thus preventing the fragmentation of the initially ionized molecule. These relaxation processes are investigated theoretically for prototypical heterocycle–water complexes of imidazole, pyrrole, and pyridine. It is found that the hydrogen-bonding site of the water molecule critically influences the nature and energetics of the electronic states involved, opening or closing certain relaxation processes of the inner-valence ionized system. Our results indicate that the relaxation mechanisms of biologically relevant systems with inner-valence vacancies on their carbon atoms can strongly depend on the presence of the electron-density donating or accepting neighbor, either water or another biomolecule.

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Electronic Decay Cascades in Chemical Environment

Cited by 2 publications

References 165 publications

Interatomic Coulombic electron capture: the story so far

Interatomic Coulombic electron capture: the story so far

Two-Sided Impact of Water on the Relaxation of Inner-Valence Vacancies of Biologically Relevant Molecules

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