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Open Access Modelling Properties of Molecules with open d- or f-Shells Using Density Functional Theory

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A new, non-empirical, Density Functional Theory (DFT) based Ligand Field (LF) model is proposed. The calculation involves two steps: (i) an Average Of Configuration (AOC), with equal occupation of the d- or f-orbitals is carried out, (ii) with these orbitals kept frozen, the energies of all Single Determinants (SD) within the whole LF manifold is performed. These energies are then used to estimate all the Racah- and LF-parameters needed in a conventional LF calculation. The results of this first-principle prediction are in very good agreement with the experimental values. Sample calculations of tetrahedral and octahedral Cr-complexes, hexa-acquo Ni(II)-and octaacquo Gd(III)-complexes are used to validate the new model and to analyse the calculated parameters.
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Keywords: DENSITY FUNCTIONAL THEORY; ELECTRON PARAMAGNETIC RESONANCE; LIGAND FIELD THEORY; SHIELDING CONSTANT; ZERO FIELD SPLITTING

Document Type: Editorial

Publication date: May 1, 2004

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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