Lecture C. de Graaf
|21 July 2005||FWN-Building 5116.0107, Nijenborgh 4, 9747 AG, Groningen|
|Speaker:||Dr. C. de Graaf|
|Affiliation:||Universitat Rovira i Virgili, Tarragona, Spain|
|Title:||An exploration of the possibilities of wave function-based methods in the study of the electronic structure of polyoxometalates|
|Date:||Thu Jul 21, 2005|
|Telephone:||+31 50 363 4374|
The size of the polyoxometalates (POM) makes the application of wave function-based methods in the study of the electronic structures of these molecules a difficult task, and hence, the large majority of the theoretical studies performed over the last ten years are based on density functional theory (DFT). In many cases this approach gives a satisfactory description of the electronic structure and very useful insights can be obtained. Nevertheless, in some cases the validity of the single determinantal description of the electronic structure within the DFT framework can become questionable, for example in cases with many unpaired electrons, where a proper definition of the different spin states is no longer possible and one has to rely on the broken-symmetry approach.
The present contribution explores the possibilities (and impossibilities) of wave function-based studies of the electronic structure of POMs. Applications will be given of the CASSCF/CASPT2 approach to Lindqvist structures, Anderson molecules with paramagnetic centers, the Keggin molecule and two capped Keggin molecules. Besides the interpretation of the results, we will also give some details about the computational resources required for a description of the electronic structure of POMs with post Hartree-Fock wave function-based methods.
|Last modified:||22 October 2012 2.30 p.m.|