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The electronic structure with unpaired electrons: a challenge for theory

Venerdì 11 gennaio 2019, ore 15.00, aula L 1.5, primo piano, edificio Fisica, Dipartimento FIM, Modena

Relatore: Professor Celestino Angeli (Department of Chemical and Pharmaceutical Sciences, University of Ferrara)

Abstract: The presence of unpaired electrons in solid state or molecular systems leads to the appearance of a wealth of peculiar properties with interesting potential applications in new technological fields. In the last years, a lot of effort has been devoted to the understanding of unusual phenomena in this field, such as, for instance, the spin-crossover, the single-molecule magnets, the factors affecting the electron paramagnetic resonance spectroscopy and the coupling between magnetic centers. In all these problems, theory plays a fundamental role, but the correct description of the electronic structure of these systems has proved to be a challenge for the theoretical methods, even for the most sophisticated wave function-based approaches. The origins of these difficulties are analyzed on small systems, a logical theoretical frame able to overcome them is described and applied to medium size systems.

Host: Maria Clelia Righi mcrighi@unimore.it

[Ultimo aggiornamento: 07/01/2019 14:37:01]