Dresden 2020 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 33: Correlation Theory I

MA 33.10: Vortrag

Mittwoch, 18. März 2020, 12:00–12:15, HSZ 403

Theoretical study of the homo-trinuclear magnetic molecule [Fe3O(COOCH3)6(H2O)3] — •Rui Shi, Georgios Lefkidis, and Wolfgang Hübner — Department of Physics and Research Center OPTIMAS, Technische Universität Kaiserslautern, Kaiserslautern, Germany

In close collaboration with experiment we study the magnetic properties of the recently synthesized mixed-valence trinuclear iron acetate complex [Fe3O(COOCH3)6(H2O)3], which, like similar iron complexes, can boost the design of nanospintronic devices [1].

We optimize the structure geometry using the coupled-cluster method with single and double excitations (CCSD), and compute the electronic excited states with the equation-of-motion coupled-cluster method (EOM-CCSD) and perturbative inclusion of spin-orbit coupling. The infrared (IR) spectrum is numerically calculated through the energy gradient along the normal modes at the CCSD level [2], with an active window for the electronic correlations of 100 molecular orbitals. We find that the correlations substantially improve the vibration frequencies (up to 100 cm−1) with respect to the Hartree-Fock resuls. Most notably, we theoretically compute the magnetic circular dichroism spectrum (MCD) and achieve excellent agreement with all five peaks detected in the experimental frequency window.

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