Mn(2) Dimers Encapsulated in Silicon Cages: A Complex Challenge to MC-SCF Theory

MC-SCF wavefunctions for three endohedral Mn/Si clusters, Mn(2)Si(10), Mn(2)Si(12), and [Mn(2)Si(13)](+), show evidence for strong static correlation, both in the Mn-Si bonds (‘in–out correlation’) and between the two Mn centers (‘up–down correlation’). We use both Restricted and Generalized Active...

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Detalles Bibliográficos
Autores principales: Khanna, Vaibhav, McGrady, John Ewart
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9658461/
https://www.ncbi.nlm.nih.gov/pubmed/36364368
http://dx.doi.org/10.3390/molecules27217544

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9658461/
https://www.ncbi.nlm.nih.gov/pubmed/36364368
http://dx.doi.org/10.3390/molecules27217544

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