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...

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Detalles Bibliográficos
Autores principales: Babetto, Luca, Carlotto, Silvia, Carlotto, Alice, Rancan, Marzio, Bottaro, Gregorio, Armelao, Lidia, Casarin, Maurizio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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

Internet

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

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