scholarly journals On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

2018 ◽  
Author(s):  
Giovanni Li Manni ◽  
Daniel Kats ◽  
David Tew ◽  
Ali Alavi
Keyword(s):  
Spin State ◽  
Electron Correlation ◽  
Core Electron ◽  
Spin Gap ◽  
Active Space ◽  
Core Correlation ◽  
Intermediate Spin ◽  
Intermediate Spin State

The role of valence and semi-core correlation in differentially stabilizing the intermediate spin-state of Fe(II)-porphyrins is analyzed. CASSCF treatment of the valence correlation, with a (32,34) active space containing metal 3d, 4d orbitals<br>and the entire π system of the porphyrin, is necessary to stabilize the intermediate spin-state for this system. Semi-core correlation provides a quantitatively significant (~1.5 kcal/mol) but less important correction. Accounting for both types of correlation enlarges the (<sup>3</sup>E<sub>g</sub>−<sup>5</sup>A<sub>1g</sub>) spin-gap to −5kcal/mol.<br>

scholarly journals On the Role of Valence and Semi-Core Electron Correlation on Spin-Gaps in Fe(II)-Porphyrins

2018 ◽  
Author(s):  
Giovanni Li Manni ◽  
Daniel Kats ◽  
David Tew ◽  
Ali Alavi
Keyword(s):  
Spin State ◽  
Electron Correlation ◽  
Core Electron ◽  
Spin Gap ◽  
Active Space ◽  
Core Correlation ◽  
Intermediate Spin ◽  
Intermediate Spin State

The role of valence and semi-core correlation in differentially stabilizing the intermediate spin-state of Fe(II)-porphyrins is analyzed. CASSCF treatment of the valence correlation, with a (32,34) active space containing metal 3d, 4d orbitals<br>and the entire π system of the porphyrin, is necessary to stabilize the intermediate spin-state for this system. Semi-core correlation provides a quantitatively significant (~1.5 kcal/mol) but less important correction. Accounting for both types of correlation enlarges the (<sup>3</sup>E<sub>g</sub>−<sup>5</sup>A<sub>1g</sub>) spin-gap to −5kcal/mol.<br>

scholarly journals Excitonic dispersion of the intermediate spin state in LaCoO3 revealed by resonant inelastic x-ray scattering

2018 ◽  
Vol 98 (3) ◽  
Author(s):  
Ru-Pan Wang ◽  
Atsushi Hariki ◽  
Andrii Sotnikov ◽  
Federica Frati ◽  
Jun Okamoto ◽  
...  
Keyword(s):  
Spin State ◽  
X Ray ◽  
X Ray Scattering ◽  
Intermediate Spin ◽  
Intermediate Spin State ◽  
Ray Scattering

Susceptibility and Mössbauer study of an antiferromagnetically coupled admixed‐intermediate spin state in Fe(TPP) (FSbF5)⋅C6H5F

1987 ◽  
Vol 86 (10) ◽  
pp. 5288-5293 ◽  
Author(s):  
Govind P. Gupta ◽  
George Lang ◽  
Christopher A. Reed ◽  
Kenneth Shelly ◽  
W. Robert Scheidt
Keyword(s):  
Spin State ◽  
Mössbauer Study ◽  
Intermediate Spin ◽  
Intermediate Spin State

scholarly journals Co-Substitution Effect in Room-Temperature Ferromagnetic Oxide Sr3.1Y0.9Co4O10.5

Materials ◽  
2020 ◽  
Vol 13 (10) ◽  
pp. 2301
Author(s):  
Akihiro Tsuruta ◽  
Shuji Kawasaki ◽  
Masashi Mikami ◽  
Yoshiaki Kinemuchi ◽  
Yoshitake Masuda ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Saturation Magnetization ◽  
High Spin ◽  
Spin State ◽  
Room Temperature ◽  
High Spin State ◽  
Substitution Effect ◽  
Co Substitution ◽  
Intermediate Spin ◽  
Intermediate Spin State

We investigated the Co substitution effect for the magnetic properties in room-temperature ferromagnetic oxide Sr3.1Y0.9Co4O10.5. The substituted element (Al and Ga) and low-spin state Co3+, which was changed from a high-spin or intermediate-spin state by Al or Ga substitution, reduced the Curie temperature to even 1.5 times lower than the temperature estimated from a simple dilution effect. Al3+ preferentially substituted for intermediate-spin-state Co3+ in the ferrimagnetic CoO6 layer and deteriorated the saturation magnetization of Sr3.1Y0.9Co4O10.5. By contrast, Ga3+ substituted for high-spin-state Co3+ in the CoO6 layer and/or the antiferromagnetic CoO4.25 layer and enhanced the saturation magnetization per Co ion. These results indicate that the magnetic properties of Sr3.1Y0.9Co4O10.5 can be controlled by selectively substituting for Co3+ with different spin states.

Highly saddle shaped (porphyrinato)iron(iii) iodide with a pure intermediate spin state

2002 ◽  
pp. 1198-1199 ◽  
Author(s):  
Mikio Nakamura ◽  
Takahisa Ikeue ◽  
Yoshiki Ohgo ◽  
Masashi Takahashi ◽  
Masuo Takeda
Keyword(s):  
Spin State ◽  
Intermediate Spin ◽  
Intermediate Spin State
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