In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164
The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...
|
In: Computational and Theoretical Chemistry, 2018, vol. 1138, p. 123–134
In order to understand the catalytic activity of the actinide complexes L2AnCH3 (An = Ac, Th, Pa, U, Np and Pu; L = Cl, Cp and Cp∗) towards the activation of the CH bond of methane, relativistic ZORA/DFT investigations have been carried out. The results obtained from Linear Transit (LT) and Intrinsic Reaction Coordinate (IRC) calculations show that the mechanism involved in these...
|
In: Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597
|
In: Physical Chemistry Chemical Physics, 2017, vol. 19, no. 31, p. 20919–20929
Methodological advents for the calculation of the multiplet energy levels arising from multiple-open-shell 2p53dn+1 electron configurations, with n = 0, 1, 2,… and 9, are presented. We use the Ligand-Field Density Functional Theory (LFDFT) program, which has been recently implemented in the Amsterdam Density Functional (ADF) program package. The methodology consists of calculating the...
|
In: Journal of Molecular Modeling, 2017, vol. 23, no. 8, p. 243
The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the...
|
In: Zeitschrift für Kristallographie, 2010, vol. 225, no. 11, p. 514-519
|
In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 28, p. 19020–19031
Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO₂, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U⁴⁺ to the valence 5f. The model describes the procedure to resolve...
|
In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 19, p. 13196–13208
The Yb²⁺-doped perovskite derivatives CsMX₃ (M = Ca and Sr; X = Cl, Br, and I) are ideal systems for obtaining a detailed insight into the structure–luminescence relationship of divalent lanthanides. The investigation of the respective photoluminescence properties yielded two emission bands in the violet and blue spectral range for all compounds, which are assigned to the spin-allowed...
|
In: Inorganic Chemistry, 2015, vol. 54, no. 17, p. 8319–8326
The most efficient way to provide domestic lighting nowadays is by light-emitting diodes (LEDs) technology combined with phosphors shifting the blue and UV emission toward a desirable sunlight spectrum. A route in the quest for warm-white light goes toward the discovery and tuning of the lanthanide-based phosphors, a difficult task, in experimental and technical respects. A proper theoretical...
|
In: Molecular Physics, 2015, vol. 113, no. 13-14, p. 1712-1727
A series of computational experiments performed with various methods belonging to wave-function and density functional theories approaches the issue of bonding regime and exchange coupling in the title compounds. Gd₂@C₈₀ is computed with a very weak exchange coupling, the sign depending on the method, while Gd₂@C₇₉N has resulted with a strong coupling and ferromagnetic ground...
|