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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| 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 |