Modeling magnetic interactions in high-valent trinuclear [Mn <sub>3</sub> <sup>(IV)</sup> O <sub>4</sub> ] <sup>4+</sup> complexes through highly compressed multi-configurational wave functions
Giovanni Li Manni
Abstract
calculations are in good agreement with the available experimental data, and confirm the antiferromagnetic interaction among the three magnetic centers, while providing a simple and rigorous description of the noncollinearity of the local spins, that characterize most of the low-energy states for this system.
Topics & Concepts
Photosystem IIElectronic structureChemistryQuantum chemicalWave functionAtomic physicsDensity functional theoryCrystallographyPhysicsComputational chemistryMoleculePhotosynthesisOrganic chemistryBiochemistrySpectroscopy and Quantum Chemical StudiesPhotosynthetic Processes and MechanismsMagnetism in coordination complexes