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Multireference Ab Initio Investigation on Ground and Low-Lying Excited States: Systematic Evaluation of J–J Mixing in a Eu(3+) Luminescent Complex
[Image: see text] A theoretical protocol combining density functional theory (DFT) and multireference (CAS) calculations is proposed for a Eu(3+) complex. In the complex, electronic levels of the central Eu(3+) ion are correctly calculated at the CASPT2 level of theory, and the effect of introducing...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8769492/ https://www.ncbi.nlm.nih.gov/pubmed/33320664 http://dx.doi.org/10.1021/acs.inorgchem.0c02956 |