Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations-Reference-Cited by-同舟云学术

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Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

Published:2020-08-07 Issue:5 Volume:153 Page:054120
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

David Grégoire¹²^ORCID,Ferré Nicolas¹^ORCID,Trinquier Georges³^ORCID,Malrieu Jean-Paul³^ORCID

Affiliation:

1. Aix Marseille Univ, CNRS, ICR, 13397 Marseille, France

2. School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom

3. Laboratoire de Chimie et Physique Quantiques, IRSAMC-CNRS-UMR5626, Université Paul-Sabatier (Toulouse III), 31062 Toulouse Cedex 4, France

Funder

Centre National de la Recherche Scientifique

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0011734

Reference35 articles.

1. Proton‐Deuteron Hyperfine Structure in Paramagnetic Resonance: A π‐δ Interaction

2. Indirect Hyperfine Interactions in the Paramagnetic Resonance Spectra of Aromatic Free Radicals

3. Proton Hyperfine Interactions in Semiquinone Ions

4. Isotropic Hyperfine Interactions in Aromatic Free Radicals

5. Violation of Hund's rule by spin polarization in molecules

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