Computational Studies on Vibronic Coupling in Single Molecule Magnets: Impact 
on the Mechanism of Magnetic Relaxation

Atanasov, Mihail; Neese, Frank

doi:10.1088/1742-6596/1148/1/012006

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Computational Studies on Vibronic Coupling in Single Molecule Magnets: Impact on the Mechanism of Magnetic Relaxation

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Atanasov, Mihail
Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences;

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Neese, Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Atanasov, M., & Neese, F. (2018). Computational Studies on Vibronic Coupling in Single Molecule Magnets: Impact on the Mechanism of Magnetic Relaxation. Journal of Physics: Conference Series, 1148, 012006. doi:10.1088/1742-6596/1148/1/012006.

Cite as: https://hdl.handle.net/21.11116/0000-0002-E570-D

Abstract

In this paper we give an overview of our activities on computations
of the electronic structure of single molecule magnets with special emphasize of vibronic coupling as revealed by FIR and
Raman spectra of two complexes of Co(II)-[CoL₂]^2- (L^2-=1,2-bis(methanesulfonamidobenzoate) (1) and of Co(acac)₂(H₂O)₂ (2) subject to two
recent publications (Nature communications 2016 [Ref.14] and 2018
[Ref.15], respectively) in close collaboration with several experimental
groups. The implications of spin-vibronic coupling for the field dependence of the magnetic relaxation has been discusses in close relation with our analysis of the spin-vibronic coupling in the considered complexes.