Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

The chemistry of f-electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful complementary insight to that obtained from experiments. The quantum theory of atoms in molecules and crystals (QTAIMAC), through thorough topological...

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Detalles Bibliográficos
Autores principales: Cossard, Alessandro, Casassa, Silvia, Gatti, Carlo, Desmarais, Jacques K., Erba, Alessandro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8303866/
https://www.ncbi.nlm.nih.gov/pubmed/34299502
http://dx.doi.org/10.3390/molecules26144227

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8303866/
https://www.ncbi.nlm.nih.gov/pubmed/34299502
http://dx.doi.org/10.3390/molecules26144227

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