The effect of orbital variation of the spin-orbit interaction on the zero-field splitting of Mn2+

1974 ◽  
Vol 13 (3) ◽  
pp. 328-335
Author(s):  
J.E Lowther ◽  
J.A Van Wyk
Keyword(s):  
Orbit Interaction ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Spin Orbit Interaction ◽  
Orbital Variation

Zur paramagnetischen Elektronenresonanz metallorganischer Sandwich-Verbindungen, Teil I / The magnetic resonance properties of some sandwich compounds, part i

1972 ◽  
Vol 27 (7) ◽  
pp. 1082-1093
Author(s):  
R Krieger ◽  
J Voitländer
Keyword(s):  
Zero Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Degenerate Ground State ◽  
Resonance Properties ◽  
Rhombic Distortion ◽  
Combined Action ◽  
Low Symmetry

AbstractThe zero-field splitting and g-values of manganocene and chromocene have been calculated. The wave functions were obtained by means of a self-consistent charge extended Huckel method. The calculated values g||=2.0034 and g⊥ = 2.0033 of manganocene agree fairly well with the experi­mental results obtained from ESR measurements. The very large computed zero-field splitting D= -0.24 cm-1 explains that there has been observed only one ESR transition though mangano­cene is in a spin-5/2 state. For chromocene no ESR transition has been found until now. We therefore studied the splitting of the orbitally degenerate ground state by the combined action of spin-orbit coupling and low-symmetry perturbation. The predicted splitting is strongly dependent on the magnitude of the rhombic distortion compared to the spin-orbit interaction. The g-values are highly anisotropic, with g|| =2.49 and g⊥ =1.97

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected

2014 ◽  
Vol 16 (19) ◽  
pp. 9171-9181 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Heavy Atom ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Ab Initio Mo

The CASSCF and hybrid CASSCF–MRMP2 methods reproduce the ZFS tensors of spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit terms of the tensors.

Ab initio and DFT studies of the spin–orbit and spin–spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds

2011 ◽  
Vol 13 (15) ◽  
pp. 6970 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Zero Field ◽  
Spin Orbit ◽  
Dft Studies ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Ab Initio And Dft

W-band EPR studies of high-spin nitrenes with large spin-orbit contribution to zero-field splitting

2015 ◽  
Vol 143 (8) ◽  
pp. 084313 ◽  
Author(s):  
Alexander Akimov ◽  
Artem Masitov ◽  
Denis Korchagin ◽  
Sergei Chapyshev ◽  
Eugenii Misochko ◽  
...  
Keyword(s):  
High Spin ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
W Band ◽  
Large Spin

Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC

2010 ◽  
Vol 645-648 ◽  
pp. 403-406 ◽  
Author(s):  
Andreas Scholle ◽  
Siegmund Greulich-Weber ◽  
Eva Rauls ◽  
Wolf Gero Schmidt ◽  
Uwe Gerstmann
Keyword(s):  
Fine Structure ◽  
Room Temperature ◽  
Positive Sign ◽  
Spin Interaction ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Defect Center ◽  
Field Splitting ◽  
Annealing Behavior

In non-annealed 6H-SiC samples that were electron irradiated at room temperature, a new EPR signal due to a S=1 defect center with exceptionally large zero-field splitting (D = +652•10-4 cm-1) has been observed under illumination. A positive sign of D demonstrates that the spin-orbit contribution to the zero-field splitting exceeds by far that of the spin-spin interaction. A principal axis of the fine structure tilted by 59° against the crystal c-axis as well as the exceptionally high zero-field splitting D can be qualitatively understood by the occurrence of additional close-lying defect levels in defect clusters resulting in comparatively large second-order spin-orbit coup¬ling. A tentative assignment to vacancy clusters is supported by the observed annealing behavior.

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