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Université de Fribourg

Accurate predictions of the EPR parameters in planar cobalt(II) complexes by hybrid density functional theory

Zbiri, Mohamed

In: Inorganica Chimica Acta, 2006, vol. 359, no. 12, p. 3865-3870

The hybrid density functional theory is applied to calculate the electron paramagnetic resonance parameters, i.e, the g- and A-tensors of some planar Cobalt(II) complexes with a C2v symmetry. Calculations were done for four systems: Co(acacen), Co(tacacen), Co(seacacen) and...

Université de Fribourg

Asymmetric μ2-1,1-azido bridged copper(II) complex: Synthesis, X-ray structure, magnetic study and DFT calculations

Zbiri, Mohamed ; Saha, Sandip ; Adhikary, Chandan ; Chaudhuri, Siddhartha ; Daul, Claude A. ; Koner, Subratanath

In: Inorganica Chimica Acta, 2006, vol. 359, p. 1193

A new rare variety asymmetric μ2-1,1-azido bridged copper(II) complex has been synthesized and characterized structurally and magnetically. The complex [Cu2L2(μ2-1,1-N3)2] · H2O · CH3OH (L = 1-(N-ortho-hydroxyacetophenimine)-2-aminoethane) (1), crystallizes in monoclinic space group, P21/n, with a = 9.469(4) Angstrom capital A, ring, b = 12.526(8) Angstrom capital A, ring, c = 12.899(10)...

Université de Fribourg

Investigating the M*He exciplexes, M = {Li,Na,K,Rb,Cs,Fr}: Density functional approach

Zbiri, Mohamed ; Daul, Claude A.

In: Journal of Chemical Physics, 2004, vol. 121(23), p. 11625-11628

Potential curves for the ground and the first lowest excited states of the MHe (where M = {Li,Na,K,Rb,Cs,Fr}) exciplexes are calculated using the density functional theory (DFT) formalism. Relativistic calculations are carried out with and without spin-orbit (SO) coupling effect, using a zeroth order regular approximation (ZORA) approach. The depth De and position...

Université de Fribourg

Ground States, Excited States and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT Based Ligand Field Study

Atanasov, Mihail ; Daul, Claude A. ; Güdel, Hans-Ulrich ; Wesolowski, Tomasz A. ; Zbiri, Mohamed

In: Inorganic Chemistry, 2005, vol. 44(8), p. 2954-2963

Metal (4f)-ligand (Cl 3p) bonding in LnCl63- (Ln = Ce to Yb) complexes has been studied on the basis of 4f->4f and Cl,3p->4f charge-transfer spectra and on the analysis of these spectra within the valence bond configuration interaction model to show that mixing of Cl 3p into the Ln 4f ligand field orbitals does not exceed 1%. Contrary to this, Kohn-Sham formalism...

Université de Fribourg

Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals

Zbiri, Mohamed ; Atanasov, Mihail ; Daul, Claude A. ; Garcia-Lastra, Juan Maria ; Wesolowski, Tomasz A.

In: Chemical Physics Letters, 2004, vol. 397(4-6), p. 441-446

Ligand field splitting energies of lanthanides Ln³⁺ (Ln = from Ce to Yb) in octahedral environment are calculated using the Hohenberg–Kohn theorems based orbital-free embedding formalism. The lanthanide cation is described at orbital level whereas its environment is represented by means of an additional term in the Kohn–Sham-like one-electron equations expressed as an explicit functional...

Université de Fribourg

The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen)

Atanasov, Mihail ; Baerends, Evert Jan ; Baettig, Pio ; Bruyndonckx, Raf ; Daul, Claude A. ; Rauzy, Cédrick ; Zbiri, Mohamed

In: Chemical Physics Letters, 2004, vol. 399(4-6), p. 433-439

The new DFT based ligand field (LF) model is proposed to calculate the g- and A-tensors of [Co(acacen)] that is known to be a difficult case. The results obtained are compared with the ZORA approach implemented in ADF as well as with the experimental values. The calculations are in good agreement with the experimental data and demonstrate the ability of the method to reproduce the large...

Université de Fribourg

Full potential calculation of structural, electronic and optical properties of KMgF₃

Sahnoun, Mohammed ; Zbiri, Mohamed ; Daul, Claude A. ; Khenata, R. ; Baltache, H. ; Driz, M.

In: Materials Chemistry and Physics, 2005, vol. 91(1), p. 185-191

A theoretical study of the structural, electronic and optical properties of KMgF₃ is presented using the full-potential linearized augmented plane wave method (FP-LAPW). In this approach, the local density approximation was used for the exchange-correlation potentials. First, we present the main features of the structural and electronic properties of this compound, where the electronic band...