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...
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In: Journal of Chemical Theory and Computation, 2006, vol. 2, no. 4, p. 1106-1111
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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)...
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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...
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In: Physics Letters A, 2005, vol. 341(1), p. 170-176
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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...
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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...
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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...
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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...
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