Molecular Physics · 2003 · 17 citations · 0 references
EngineeringDdci StudyMagnetic ResonanceChemistrySpin DynamicMagnetismFerrimagnetic CouplingCombined Caspt2Materials ScienceInorganic ChemistryPhysicsCaspt2 EnergyQuantum ChemistrySpin DelocalizationMagnetic MaterialQuantum MagnetismSpintronicsFerromagnetismMolecule-based MagnetNatural SciencesMetal Chain Compound
Multiconfigurational perturbation theory (CASPT2) and difference dedicated configuration interaction (DDCI) are applied to study the ferrimagnetic coupling in an oxamido-bridged Mn(II)Cu(II) molecular species. CASPT2 reproduces the experimental coupling very well. From the partition of the CASPT2 energy, the most important contributions to the coupling are established. Spin populations are calculated with DDCI. The successive improvement of the N-electron wave function allows us to analyse the contributions to the spin delocalization.