Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT-Reference-Cited by-同舟云学术

Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT

Published:2023 Issue:20 Volume:25 Page:14170-14178
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Duplaix-Rata Gwenhaël¹,Le Guennic Boris¹^ORCID,David Grégoire¹^ORCID

Affiliation:

1. Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)-UMR 6226, F-35000 Rennes, France

Abstract

Magnetic exchange coupling in heterodinuclear complexes is studied with the decomposition method in KS-DFT, allowing a deep understanding of the underlying physical mechanism as well as providing a numerical values to the orbital analysis.

Funder

H2020 Marie Skłodowska-Curie Actions

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00697B

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