Hélène Bolvin

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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)
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