Abstract
Magnetic shielding constants of the permanganate ion ( MnO 4 - ) were computed by the means of density functional theory both from static and dynamic simulations. The hybrid PBE0 exchange correlation functional was used for the determination of structural and magnetic properties. Ab-initio molecular dynamic simulations were performed at the same level of theory using the atom-centred density matrix propagation (ADMP) method. With the aim of understanding the role of coupling of different vibrations, the results obtained at static level and as average along large amplitude motions representing each of the normal modes of the ion were compared to those resulting from dynamic approaches.
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