A Topological Data Analysis Perspective ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
A Topological Data Analysis Perspective on Non-Covalent Interactions in Relativistic Calculations
Auteur(s) :
Olejniczak, Małgorzata [Auteur correspondant]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Tierny, Julien [Auteur]
Algorithmes, Programmes et Résolution [APR]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Tierny, Julien [Auteur]
Algorithmes, Programmes et Résolution [APR]
Titre de la revue :
International Journal of Quantum Chemistry
Éditeur :
Wiley
Date de publication :
2019-12-17
ISSN :
0020-7608
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and ...
Lire la suite >Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and reduced density gradients, by investigating the effects of relativity on the bonding of the Au<sub>4</sub>‐S‐C<sub>6</sub>H<sub>4</sub>‐S′‐Au′<sub>4</sub> molecule. Whereas recent analyses of this species carried out with the Quantum Theory of Atoms‐In‐Molecules (a previous study) concluded, from the emergence of new topological features in the electron density, that relativistic effects yielded noncovalent interactions between gold and hydrogen atoms, we show from their low persistence values (which decrease with increased basis set size) these features are not significant. Further analysis of the reduced density gradient confirms no relativity‐induced noncovalent interactions in Au<sub>4</sub>‐S‐C<sub>6</sub>H<sub>4</sub>‐S′‐Au′<sub>4</sub>. We argue TDA should be integrated into electronic structure analysis methods, and be considered as a basis for the development of new topology‐based approaches.Lire moins >
Lire la suite >Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and reduced density gradients, by investigating the effects of relativity on the bonding of the Au<sub>4</sub>‐S‐C<sub>6</sub>H<sub>4</sub>‐S′‐Au′<sub>4</sub> molecule. Whereas recent analyses of this species carried out with the Quantum Theory of Atoms‐In‐Molecules (a previous study) concluded, from the emergence of new topological features in the electron density, that relativistic effects yielded noncovalent interactions between gold and hydrogen atoms, we show from their low persistence values (which decrease with increased basis set size) these features are not significant. Further analysis of the reduced density gradient confirms no relativity‐induced noncovalent interactions in Au<sub>4</sub>‐S‐C<sub>6</sub>H<sub>4</sub>‐S′‐Au′<sub>4</sub>. We argue TDA should be integrated into electronic structure analysis methods, and be considered as a basis for the development of new topology‐based approaches.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Source :
Fichiers
- http://arxiv.org/pdf/1908.00911
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- 1908.00911
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