- Full text PDF available (2)
The triiodide ion I(3)(-) exhibits a complex photodissociation behavior, the dynamics of which are not yet fully understood. As a first step toward determining the full potential energy surfaces of this species for subsequent simulations of its dissociation processes, we investigate the performance of different electronic structure methods [time-dependent… (More)
This work addresses the question of the identification of the excited states that are mainly responsible for the magnitude and nature of the magnetic anisotropy in high-spin mononuclear transition metal complexes. Only few states are actually responsible for the single ion magnetic anisotropy, and these states can be anticipated from rather simple rules. We… (More)
[U(Tp(Me2))(2)I] exhibits at low temperatures single molecule magnet (SMM) behaviour comparable to its bipyridine derivative and related single ion U(III) complexes recently reported as SMMs. The trend of variation of the energy barrier for the magnetic relaxation in these compounds is well reproduced by quantum chemistry calculations.