Chemical reactivity from linear response eigenfunctions and eigenvalues

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dc.article.number134118
dc.catalogadorgrr
dc.contributor.authorGrincourt, Rémi
dc.contributor.authorHoffmann, Guillaume
dc.contributor.authorGuégan, Frédéric
dc.contributor.authorTognetti, Vincent
dc.contributor.author Joubert, Laurent
dc.contributor.author Chermette, Henry
dc.contributor.authorToro Labbé, Alejandro
dc.contributor.author Morell, Christophe
dc.date.accessioned2025-10-08T20:00:13Z
dc.date.available2025-10-08T20:00:13Z
dc.date.issued2025
dc.description.abstractThe atom-condensed linear response function matrix can be diagonalized, and the associated eigenvectors thus obtained form a complete basisset on which any density deformation can be projected. In this paper, one proposes to interpret these vectors as atom condensed ElectronDensity 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.
dc.format.extent15 páginas
dc.fuente.origenORCID
dc.identifier.doi10.1063/5.0277034
dc.identifier.eissn1089-7690
dc.identifier.issn0021-9606
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/105974
dc.identifier.urihttps://doi.org/10.1063/5.0277034
dc.information.autorucEscuela de Química; Toro Labbé, Alejandro; 0000-0001-9906-2153; 99827
dc.issue.numero13
dc.language.isoen
dc.nota.accesocontenido parcial
dc.revistaJournal of Chemical Physics
dc.rightsacceso restringido
dc.subject.ddc510
dc.subject.deweyMatemática física y químicaes_ES
dc.titleChemical reactivity from linear response eigenfunctions and eigenvalues
dc.typeartículo
dc.volumen163
sipa.codpersvinculados99827
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