title: Modeling the electronic states and magnetic properties derived from the f1configuration in lanthanocene and actinocene compounds.
abstract: The electronic structure and magnetic properties of a series of Kramers ions with f1configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations. The molecules were treated in an idealized D8hand D7hsymmetry and different combinations of active electrons and orbitals were used to describe correctly the nature of the ground and excited states. The spin Hamiltonian parameters for the Kramers doublet derived from the ground multiplet were determined and discussed on the basis of the crystal-field (CF) and spin-orbit interaction. The prime interests were the electron paramagnetic resonance g-factors and their relation to the complex geometry, crystal-field (CF) and spin-orbit coupling. The developed models agree well with the ab initio calculations and experimental reports.
authors.affiliation: Centro de Nanociencias Aplicadas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, Chile. dayan.paez@unab.cl.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Solis-Céspedes
authors.affiliation: Centro de Nanociencias Aplicadas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, Chile. dayan.paez@unab.cl.
authors.forename: Dayán
authors.identifier: http://orcid.org/0000-0003-2747-9982
authors.initials: D
authors.lastname: Páez-Hernández