The Angular Overlap Model and Vibronic Coupling in Treating s-p and d-s Mixing – a DFT Study

2004 ◽  
pp. 159-178 ◽  
Author(s):  
D. Reinen ◽  
M. Atanasov
Keyword(s):  
Vibronic Coupling ◽  
Dft Study ◽  
Angular Overlap Model ◽  
Overlap Model

Theory of High-Spin d4 Complexes: An Angular-Overlap Model Parametrization of the Ligand Field in Vibronic-Coupling Calculations

2008 ◽  
Vol 4 (4) ◽  
pp. 603-613 ◽  
Author(s):  
Graham Carver ◽  
Markus Thut ◽  
Christopher Noble ◽  
Philip L.W. Tregenna-Piggott
Keyword(s):  
High Spin ◽  
Vibronic Coupling ◽  
Ligand Field ◽  
Angular Overlap Model ◽  
Overlap Model

Magnetische Eigenschaften der Normaltemperaturform von CsTmO2 / Magnetic Properties of the Normal-Temperature Form of CsTmO2

1979 ◽  
Vol 34 (8) ◽  
pp. 997-1002 ◽  
Author(s):  
Werner Urland
Keyword(s):  
Magnetic Properties ◽  
Magnetic Anisotropy ◽  
Crystal Field ◽  
Ground State ◽  
Low Temperatures ◽  
Magnetic Behaviour ◽  
Magnetic Data ◽  
Angular Overlap Model ◽  
Temperature Form ◽  
Overlap Model

AbstractThe magnetic behaviour of the normal-temperature-form of CsTmO2 (NT-CsTmO2) has been studied in the temperature range between 2.9 and 251.3 K. In order to interpret the magnetic data a method applying the angular overlap model has been established to assess the crystal-field (CF) parameters of NT-CsTmO2 (CF symmetry: D3d) from the known CF parameters for Tm3+ substituted in YVO4 (CF symmetry: D2d)-With these CF parameters the observed magnetic properties of NT-CsTmO2 can be satisfactorily simulated. The calculation of the paramagnetic principal susceptibilities yields a high magnetic anisotropy, especially at low temperatures. The energy values of the CF levels of the 3H6 ground state are calculated.

Über des magnetische Verhalten von Cs2MYbF6 (M = Na, K, Rb) und Cs2NaYbBr6 / On the Magnetic Behaviour of Cs2MYbF6 (M = Na, K, Rb) and Cs2NaYbBr6

1979 ◽  
Vol 34 (12) ◽  
pp. 1507-1511
Author(s):  
Werner Urland
Keyword(s):  
Crystal Field ◽  
Ground State ◽  
Magnetic Behaviour ◽  
Magnetic Data ◽  
Temperature Range ◽  
Angular Overlap Model ◽  
The Individual ◽  
Overlap Model ◽  
Overlap Parameter

Abstract The magnetic behaviour of Cs2MYbF6 (M = Na, K, Rb) and Cs2NaYbBr6 has been studied in the temperature range between 3.5 and 251.3 K. The magnetic data are interpreted by means of a previously developed model in which the influence of the crystal field is theoretically described by the angular overlap model. The obtained values of the angular overlap parameter eσ(R) for the individual compounds are discussed and compared with each other. The energy values of the crystal-field levels of the 2F7/2 ground state are calculated.

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