Calculation of Jahn-Teller Coupling Constants of 3d Transition Metal Ions in Crystals. II. RbMnF3

1980 ◽  
Vol 98 (1) ◽  
pp. 289-296 ◽  
Author(s):  
A. E. Nikiforov ◽  
S. Yu. Shashkin ◽  
A. I. Krotkii
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Transition Metal Ions ◽  
Coupling Constants ◽  
Jahn Teller

Assessment of minimal active space CASSCF-SO methods for calculation of atomic Slater-Condon and spin-orbit coupling parameters in d- and f-block ions

2021 ◽  
Author(s):  
Alvin J Walisinghe ◽  
Nicholas F Chilton
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Transition Metal Ions ◽  
Coupling Constants ◽  
Oxidation States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Complete Active Space ◽  
Active Space ◽  
Coupling Parameters

Slater-Condon parameters and the spin-orbit (SO) coupling constants for various oxidation states of transition metal ions (3d/4d/5d) and trivalent f-block ions were calculated using minimal active space complete active space...

155Gd Mössbauer Spectroscopic Study of GdM(CN)6 · 4H2O (M = CrIII, FeIII and CoIII) and KGdM(CN)6 · 3H2O (M = FeII and RuII)

2002 ◽  
Vol 57 (6-7) ◽  
pp. 581-585 ◽  
Author(s):  
Junhu Wang ◽  
Junko Abe ◽  
Takafumi Kitazawa ◽  
Masashi Takahashi ◽  
Masuo Takeda
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Spectroscopic Study ◽  
Crystal Structures ◽  
Transition Metal Ions ◽  
Spectroscopic Studies ◽  
Coupling Constants ◽  
Orthorhombic Distortion ◽  
Ionic Radii ◽  
Quadrupole Coupling

155Gd Mössbauer spectroscopic studies of the title complexes have been performed. Although the 155Gd isomer shifts (d) varied scarcely, the quadrupole coupling constants (e2qQ) changed in the range 4.07-4.81 mm s-1. The e2qQ values of KGdM(CN)6 · 3H2O (M = FeII and RuII) are larger than those of GdM(CN)6 · 4H2O (M = CrIII, FeIII, and CoIII), these values increasing with increasing orthorhombic distortion of the crystal structures. A relationship between the e2qQ values and the ionic radii of the transition metal ions has also been recognized

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