What is it about?

Conventional quantum chemistry methods have been designed for the description of bound electrons. However, temporary anions are characterized by the presence of unbound electrons. They play crucial roles in many processes, for instance plasma technologies or DNA damage after ionizing radiation. Accurate modelling is of importance to understand these processes and the role of the unbound electrons. The temporary anions are hence out of reach of conventional methods. Currently existing methods for describing them often require a lot of computation time or computational resources. Furthermore, a useful toolbox for study of chemical reactivity, known as conceptual density functional theory (conceptual DFT), is not available using these methods. A second set of typically less demanding methods is aimed at stabilizing the unbound electron and make it bound again. We showed that is it possible to combine the so-called charge stabilization method with conceptual DFT, and applied it to a series of small molecules.

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Why is it important?

For the first time, the charge stabilization method was combined with conceptual density functional theory. Not only did we prove that it is computationally possible to combine them, but we also showed that the results have physical meaning, by comparing to earlier knowledge from experiments. This opens perspectives for studying the chemical reactivity of temporary anions, and the role of the unbound electron. As the method is computationally not expensive, the study of larger molecules such as DNA fragments is enabled as well. This can lead to better understanding of how ionizing radiation can cause DNA damage, and potentially to new methods for preventing this damage.


This publication is my first publication as part of my PhD research, for this reason I’m very proud of it. It resulted from an excellent collaboration between two research groups with different expertise. It is a great pleasure for me to be part of both groups and form the connection between them.

Charlotte Titeca
Katholieke Universiteit Leuven

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This page is a summary of: Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges, The Journal of Chemical Physics, December 2022, American Institute of Physics, DOI: 10.1063/5.0128503.
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