title: Optical and magnetic properties of the 5f(1)AnX6(q-) series: a theoretical study.
abstract: The ground and first excited states of PaX(6)(2-) (X=F,Cl,Br,I), UX(6)(-) (X=F,Cl,Br) and NpF(6) are calculated using the spin-orbit complete active space perturbation theory at second order method and the g-factors are deduced. The isotropic g-matrix is built from first principles, and the g-factors are found to be negative. Results are analyzed in the frame of crystal field theory. It is shown that it is more appropriate to consider the spin-orbit coupling before the crystal field interaction and that g-factors are principally governed by the metal-ligand distance. The complexes of the series with the longest bond length, even with a high covalent character, exhibit g-factors close to the free ion value.
authors.affiliation: Laboratoire de Chimie Quantique, Institut de Chimie, Université de Strasbourg, 4 Rue Blaise Pascal 67000, Strasbourg, France.
authors.forename: François-Paul
authors.initials: FP
authors.lastname: Notter
authors.forename: Hélène
authors.initials: H
authors.lastname: Bolvin