Broken Symmetry Approach to Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to Hyperfine Tensors of Mixed-Valence Manganese Compounds
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DOI: 10.1021/acs.jpcc.8b05806
Abstract: The broken symmetry method is a standard approach for the calculation of isotropic exchange coupling constants in oligonuclear transition-metal compounds with density functional methods. It is most transparently derived through a mapping approach, where one… read more here.
Keywords: transition metal; hyperfine tensors; oligonuclear transition; broken symmetry ... See more keywords