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

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) - [CoL 2 ] 2- (L 2- = 1,2-bis(methanesulfonamido benzoate) (1) and of Co(acac) 2 (H 2 O) 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.