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Article

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

1
Dipartimento di Chimica, Università di Torino, Via Giuria 5, 10125 Torino, Italy
2
CNR-SCITEC, Istituto di Scienze e Tecnologie Chimiche “Giulio Natta”, Via C. Golgi 19, 20133 Milano, Italy
*
Authors to whom correspondence should be addressed.
Academic Editor: Leonardo Belpassi
Molecules 2021, 26(14), 4227; https://doi.org/10.3390/molecules26144227
Received: 29 May 2021 / Revised: 6 July 2021 / Accepted: 8 July 2021 / Published: 12 July 2021
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 analysis of the electron density (often complemented by that of its Laplacian) constitutes a general and robust theoretical framework to analyze chemical bonding features from a computed wave function. Here, we present the extension of the Topond module (previously limited to work in terms of s-, p- and d-type basis functions only) of the Crystal program to f- and g-type basis functions within the linear combination of atomic orbitals (LCAO) approach. This allows for an effective QTAIMAC analysis of chemical bonding of lanthanide and actinide materials. The new implemented algorithms are applied to the analysis of the spatial distribution of the electron density and its Laplacian of the cesium uranyl chloride, Cs2UO2Cl4, crystal. Discrepancies between the present theoretical description of chemical bonding and that obtained from a previously reconstructed electron density by experimental X-ray diffraction are illustrated and discussed. View Full-Text
Keywords: chemical bonding; actinides; Topond program chemical bonding; actinides; Topond program
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MDPI and ACS Style

Cossard, A.; Casassa, S.; Gatti, C.; Desmarais, J.K.; Erba, A. Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride. Molecules 2021, 26, 4227. https://doi.org/10.3390/molecules26144227

AMA Style

Cossard A, Casassa S, Gatti C, Desmarais JK, Erba A. Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride. Molecules. 2021; 26(14):4227. https://doi.org/10.3390/molecules26144227

Chicago/Turabian Style

Cossard, Alessandro, Silvia Casassa, Carlo Gatti, Jacques K. Desmarais, and Alessandro Erba. 2021. "Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride" Molecules 26, no. 14: 4227. https://doi.org/10.3390/molecules26144227

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