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Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers

[Image: see text] The electronic structure of multinuclear transition metal complexes is a highly challenging problem for quantum chemical methods. The problems to be solved for a successful analysis include the following: (1) many unpaired electrons leading to “highly entangled” wave functions that...

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Библиографические подробности
Опубликовано в: :Inorg Chem
Главные авторы: Chilkuri, Vijay Gopal, DeBeer, Serena, Neese, Frank
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2019
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC6978809/
https://ncbi.nlm.nih.gov/pubmed/31247844
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.9b00974
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