Behaviour of DFT-based approaches to the spin–orbit term of zero-field splitting tensors: a case study of metallocomplexes, MIII(acac)3 (M = V, Cr, Mn, Fe and Mo)

2017 ◽  
Vol 19 (44) ◽  
pp. 30128-30138 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Dft Methods ◽  
Field Splitting

Zero-field splitting tensors of MIII(acac)3 complexes are calculated using ab initio and DFT methods.

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

Ab initio calculation of the zero-field splitting parameters of vinylmethylene

1983 ◽  
Vol 87 (24) ◽  
pp. 4833-4839 ◽  
Author(s):  
David Feller ◽  
Weston Thatcher Borden ◽  
Ernest R. Davidson
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

An ab initio calculation of the zero‐field splitting parameters of the 3A′′ state of formaldehyde

1980 ◽  
Vol 73 (2) ◽  
pp. 865-869 ◽  
Author(s):  
Ernest R. Davidson ◽  
James C. Ellenbogen ◽  
Stephen R. Langhoff
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

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

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