Invitación Seminario Dr. Dayan Paez

noviembre 4, 2015 by
Categoría: Sin categoría 
Seminarios del Departamento de Ciencias Químicas 
Invita a la comunidad universitaria a la charla titulada

 Theoretical determination of magnetic properties in f-elements 

Old tools New systems 

​Dr. Dayán Páez​

Doctorado en Fisicoquímica Molecular, UNAB​

Magnetic properties of f elements represent a challenging for both, experimental and theoretical chemistry, due to the well known complicated electronic structure and the strong multirreference character of the wavefunction. The crystal field and effective Hamiltonian theories developed in the 40s and 50s are useful tools to interpret and rationalize the magnetic properties in these kind of compounds. Recently, organolanthanide and actinide complexes have attracted considerably the attention thanks to their significant contribution at the frontier of single molecule magnets (SMMs). The design of SMMs based on the phenomenon of blocking of magnetization at low temperatures has become a hot area of research due to the potential application of such compounds in new storage and information-processing technologies. In our work we describe at CASSCF/CASPT2 level of theory the magnetic response of different actinide and lanthanide compounds using the spin-Hamiltonian techniques. Also we are interested in the mechanism of the magnetization blocking in molecules with a potential SMMs behaviour.



Envíanos tus comentarios