Interplay between Electronic Correlation and Metal–Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes-Reference-Cited by-同舟云学术

Interplay between Electronic Correlation and Metal–Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes

Published:2018-10-22 Issue:12 Volume:14 Page:6240-6252
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Giner Emmanuel¹^ORCID,Tew David P.²,Garniron Yann³,Alavi Ali²

Affiliation:

1. Laboratoire de Chimie théorique, Sorbonne Universit, UMR 7616, 4 place Jussieu, 75252 Paris, France

2. Max Planck Institute for Solid State Research, Heisenbergstraβe 1, 70569 Stuttgart, Germany

3. Laboratoire de Chimie et Physique Quantique, UMR 5626, Universit Paul Sabatier, 118 route de Narbonne 31062 Toulouse, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00591

Reference74 articles.

1. Band gap in NiO: A cluster study

2. Heisenberg exchange enhancement by orbital relaxation in cuprate compounds

3. Accurate ab initio determination of magnetic interactions and hopping integrals in La2−xSrxCuO4 systems

4. Multiconfigurational Perturbation Theory: An Efficient Tool to Predict Magnetic Coupling Parameters in Biradicals, Molecular Complexes, and Ionic Insulators

5. Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

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