CHEMICAL BONDING AND MAGNETIC-PROPERTIES OF THE HIGH-SPIN MOLECULE [MN12O12(HCOO)(16)(H2O)(4)]

Density functional self-consistent spin-polarized calculations with th e Discrete Variational Method were performed to obtain the electronic structural and magnetic properties of the cluster [Mn12O12(HCOO)(16)(H 2O)(4)] approaching the true high-spin molecule [Mn12O12(CH3COO)(16)(H 2O)(4)]. Magnetic moments, total spin, densities of states, and charge - and spin-density maps are obtained. The bond order and magnetic hype rfine field on the Mn nucli in this molecule are obtained from our cal culations and compared to reported experimental values of similar comp ounds when available. (C) 1998 Elsevier Science B.V. All rights reserv ed.