Combining Extrapolated Electron Localization Functions and Berlin’s Binding Functions for the Prediction of Dissociative Electron Attachment

10 October 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Computational study of electronic resonances is still a very challenging topic, with the phenomenon of dissociative electron attachment (DEA) being one of the multiple features worth investigating. Recently, we extended the charge stabilization method from energies to properties of conceptual density functional theory and applied this to metastable anionic states of ethene and chlorinated ethene derivatives, to study the DEA mechanism present in these compounds. We now present an extension to spatial functions, namely the electronic Fukui function and the electron localization function. The results of our analysis show that extrapolated spatial functions are relevant and useful for more precise localization of the unbound electron. Furthermore, we report for the first time the combination of the electron localization function with Berlin’s binding function for these challenging electronic states. This promising methodology allows for accurate predictions of when and where DEA will happen in the molecules studied and provides more insight into the process.

Keywords

dissociative electron attachment
electron localization function
chlorinated ethenes
Berlin's binding function

Supplementary materials

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Description
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Title
Combining Extrapolated Electron Localization Functions and Berlin’s Binding Functions for the Prediction of Dissociative Electron Attachment - Supplementary Information
Description
Supplementary material containing optimized geometries, extrapolation data and additional figures
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