The Role of Anisotropic Exchange in Single Molecule Magnets: A CASSCF/NEVPT2 Study of the Fe4 SMM Building Block [Fe2(OCH3)2(dbm)4] Dimer
The rationalisation of single molecule magnets’ (SMMs) magnetic properties by quantum mechanical approaches represents a major task in the field of the Molecular Magnetism. The fundamental interpretative key of molecular magnetism is the phenomenological Spin Hamiltonian and the understanding of the...
Main Authors: | Alessandro Lunghi, Federico Totti |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2016-09-01
|
Series: | Inorganics |
Subjects: | |
Online Access: | http://www.mdpi.com/2304-6740/4/4/28 |
Similar Items
-
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
by: Javier Segarra-Martí, et al.
Published: (2016-12-01) -
Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV–Vis Spectra by sTD-DFT
by: Alexey V. Eroshin, et al.
Published: (2023-04-01) -
Is There a Quadruple Fe-C Bond in FeC(CO)<sub>3</sub>?
by: Tommaso Nottoli, et al.
Published: (2021-08-01) -
Photorelaxation Pathways of 4-(<i>N</i>,<i>N</i>-Dimethylamino)-4′-nitrostilbene Upon S<sub>1</sub> Excitation Revealed by Conical Intersection and Intersystem Crossing Networks
by: Ziyue He, et al.
Published: (2020-05-01) -
A Theoretical Study on the Photochemical Isomerization of 2,6-Dimethylpyrazine
by: Maurizio D’Auria
Published: (2022-05-01)