In: Chimia, 2005, vol. 59, no. 7-8, p. 504-510
The research activity within our laboratory of computational chemistry at the University of Fribourg is presented. In this review, a brief outline of a recently proposed Ligand Field Density Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal complexes is given. Applications of the model to dinuclear complexes are illustrated for the interpretation...
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In: Comptes Rendus Chimie, 2005, vol. 8(9-10), p. 1421-1433
An overview of the theory and applications of a recently proposed ligand-field density functional theory (LFDFT) is given. We describe a procedure based on DFT allowing to deduce the parameters of this non-empirical LF approach consisting of the following steps: (i) an average of configuration (AOC) DFT calculation, with equal occupancies of the d-orbitals is carried out (ii) with...
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In: International Journal of Quantum Chemistry, 2005, vol. 102, p. 119-131
Spin-orbit coupling has been introduced into our newly developed ligand field density functional theory (LFDFT), using the zero-order regular approximation as implemented into the Amsterdam density functional (ADF) code. Application of the formalism to a series of NiX₄²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻) compounds shows the increasing importance of intra-ligand spin-orbit coupling across the F,...
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