Comments on developments in the theory of dissociative recombination over the past 60 years

Guberman, Steven L.

doi:10.1088/1742-6596/300/1/012001

Cited by 2 publications

(1 citation statement)

References 55 publications

(65 reference statements)

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“…The process has been observed over years in environments as atmospheric, interstellar space, combustion, or laboratory plasmas [4][5][6] in which free electrons are present. Other electron capture processes known are photon based, namely the photorecombination (PR, i.e.…”

Section: Introductionmentioning

confidence: 99%

Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems

Bande

Pont

Gokhberg

et al. 2015

EPJ Web of Conferences

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Abstract. The interatomic Coulombic electron capture (ICEC) process has recently been predicted theoretically for clusters of atoms and molecules. For an atom A capturing an electron e( ) it competes with the well known photorecombination, because in an environment of neutral or anionic neighboring atoms B, A can transfer its excess energy in the ultrafast ICEC process to B which is then ionized. The cross section for e( ) + A + B → A − + B + + e( ) has been obtained in an asymptotic approximation based on scattering theory for several clusters [1,2]. It was found that ICEC starts dominating the PR for distances among participating species of nanometers and lower. Therefore, we believe that the ICEC process might be of importance in the atmosphere, in biological systems, plasmas, or in nanostructured materials. As an example for the latter, ICEC has been investigated by means of electron dynamics in a model potential for semiconductor double quantum dots (QDs) [3]. In the simplest case one QD captures an electron while the outgoing electron is emitted from the other. The reaction probability for this process was found to be relatively large.

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Section: Introductionmentioning

confidence: 99%

Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems

Bande

Pont

Gokhberg

et al. 2015

EPJ Web of Conferences

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Developing electron dynamics into a tool for 21st century chemistry simulations

Bande

2022

Chemical Modelling

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The theory of electron dynamics solves the time-dependent Schrödinger equation and allows to predict the electronic motion in molecular structures. It enables an understanding of the fundamentals of chemical reactivity and of intricate ultrafast and light-driven processes. However, the most accurate wave function-based techniques reach their computational limits at an order of some ten electrons! At the same time, electron dynamics is challenged by complex and large-scale material-scientific problems relevant to modern society. This review shows how some of the major methodological and computational obstacles can be overcome. A most intuitive, fundamental understanding of electron dynamics is fostered by didactically sound visualization tools. For realistic calculations of (large) target structures in their true environment, description of energy and charge transfer processes among electrons and nuclei in the neighborhood are established. Moreover, different ways of modeling nano-sized structures are considered. For those, real-time density-functional theory develops into a versatile compute technology. Last but not least, modern compute strategies, machine learning from the field of data science, and quantum simulations from the field of quantum information technology, are explored for their use in electron dynamics computations.

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Comments on developments in the theory of dissociative recombination over the past 60 years

Cited by 2 publications

References 55 publications

Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems

Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems

Developing electron dynamics into a tool for 21st century chemistry simulations

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