Chemical reactivity from linear response eigenfunctions and eigenvalues

The atom-condensed linear response function matrix can be diagonalized, and the associated eigenvectors thus obtained form a complete basis set on which any density deformation can be projected. In this paper, one proposes to interpret these vectors as atom condensed Electron Density Deformation Modes. Each eigenvector represents a mode describing how electron density can deformed in response to an external potential perturbation. It is hypothesized that these modes can reveal the preferred direction or pattern of electron flow, helping identifying the reactive region of a molecule. A relationship between electron density polarization energy and hardness variation is also derived. Practical applications on organic reactions are provided.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-10-03
DOI
https://doi.org/10.1063/5.0277034
Citations
1
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
1.25

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article

Chemical reactivity from linear response eigenfunctions and eigenvalues

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1 citations
The Journal of Chemical Physics
Advanced Chemical Physics Studies
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Chemical reactivity from linear response eigenfunctions and eigenvalues

Henry Chermette, Christophe Morell, Vincent Tognetti, Frédéric Guégan, Alejandro Toro‐Labbé, Guillaume Hoffmann, Laurent Joubert, Rémi Grincourt
article en
1 citations

Abstract

The atom-condensed linear response function matrix can be diagonalized, and the associated eigenvectors thus obtained form a complete basis set on which any density deformation can be projected. In this paper, one proposes to interpret these vectors as atom condensed Electron Density Deformation Modes. Each eigenvector represents a mode describing how electron density can deformed in response to an external potential perturbation. It is hypothesized that these modes can reveal the preferred direction or pattern of electron flow, helping identifying the reactive region of a molecule. A relationship between electron density polarization energy and hardness variation is also derived. Practical applications on organic reactions are provided.

The Journal of Chemical PhysicsVol. 163(13)
Université Claude Bernard Lyon 1 (FR), Centre National de la Recherche Scientifique (FR), Pontificia Universidad Católica de Chile (CL), Université de Poitiers (FR), Université de Rouen Normandie (FR), Institut National des Sciences Appliquées Rouen Normandie (FR)
Indian National Science Academy, Agence Nationale de la Recherche, Centre National de la Recherche Scientifique, Université de Rouen, Région Normandie, European Regional Development Fund
Openalex Percentile: Top 17%
Advanced Chemical Physics Studies
1.25
DOIOpen Access PDFOpenAlex
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Chemical reactivity from linear response eigenfunctions and eigenvalues — Henry Chermette, Christophe Morell, et al. · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS