Relationships between charge density response functions, exchange holes and localized orbitals
In: ISSN: 0219-6336 ; Journal of Theoretical and Computational Chemistry ; https://hal.sorbonne-universite.fr/hal-01122075 ; Journal of Theoretical and Computational Chemistry, 2015, 10.1016/j.comptc.2014.10.039. ⟨10.1016/j.comptc.2014.10.039⟩, 2015
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Zugriff:
International audience ; The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several examples in order to demonstrate this relationship. This study is completed by illustrating the well-known isomorphism between the exchange hole and the square of the dominant localized orbital lying in the space region of the reference point of the exchange hole function. The implications of these relationships for the interpretation of common chemical concepts, such as delocalization, are discussed.
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Relationships between charge density response functions, exchange holes and localized orbitals
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| Autor/in / Beteiligte Person: | Mussard, Bastien ; Angyan, Janos ; Institut des Sciences du Calcul et des Données (ISCD) ; Université Pierre et Marie Curie - Paris 6 (UPMC) ; Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS) ; Cristallographie, Résonance Magnétique et Modélisations (CRM2) ; Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS) |
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| Zeitschrift: | ISSN: 0219-6336 ; Journal of Theoretical and Computational Chemistry ; https://hal.sorbonne-universite.fr/hal-01122075 ; Journal of Theoretical and Computational Chemistry, 2015, 10.1016/j.comptc.2014.10.039. ⟨10.1016/j.comptc.2014.10.039⟩, 2015 |
| Veröffentlichung: | HAL CCSD ; World Scientific Publishing, 2015 |
| Medientyp: | academicJournal |
| DOI: | 10.1016/j.comptc.2014.10.039 |
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