Symmetry-based equivalence between the crystal-field and angular-overlap models

Ratios between the cubic ligand-field parameters Δ, as predicted by the crystal-field model, are presented and compared with those obtained when utilizing the angular-overlap model. The remarkable similarities revealed are attributed to symmetry by introducing a symmetry- orientated reparameterization of the crystal-field model. A new parametric equivalence between the two models, based on the effects of symmetry, is established. Arguments suggesting a unified model are outlined.

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Mixing s orbitals into p and d orbitals. An attempt at bridging the angular overlap model and the valence shell electron pair repulsion model. Critique of the cellular ligand-field model

Inorganica Chimica Acta ◽

10.1016/0020-1693(95)04586-4 ◽

1995 ◽

Vol 240 (1-2) ◽

pp. 581-592 ◽

Cited By ~ 12

Author(s):

Claus E. Schäffer

Keyword(s):

Field Model ◽

Electron Pair ◽

Ligand Field ◽

Valence Shell ◽

Angular Overlap Model ◽

Shell Electron ◽

Overlap Model ◽

D Orbitals

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Magnetische Eigenschaften der Normaltemperaturform von CsYbO2

Zeitschrift für Naturforschung A ◽

10.1515/zna-1980-0213 ◽

1980 ◽

Vol 35 (2) ◽

pp. 247-251 ◽

Cited By ~ 1

Author(s):

Werner Urland

Keyword(s):

Crystal Field ◽

Ground State ◽

Field Model ◽

Magnetic Interaction ◽

Magnetic Behaviour ◽

Molecular Field ◽

Magnetic Data ◽

Temperature Range ◽

Angular Overlap Model ◽

Overlap Model

Abstract The magnetic behaviour of the normal-temperature form of CsYbO2 has been studied in the temperature range between 2.8 and 251.3 K. Besides at temperatures below about 12 K the magnetic data are well interpreted by means of a model in which the influence of the crystal field is theoretically described by the angular overlap model and the influence of magnetic interaction by the molecular field model. By this the transferability of the angular overlap parameters from one compound to another is tested. The energy values of the crystal-field levels of the 2F7/2 ground state are calculated.

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

Zeitschrift für Naturforschung A ◽

10.1515/zna-1979-0813 ◽

1979 ◽

Vol 34 (8) ◽

pp. 997-1002 ◽

Cited By ~ 5

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.

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

Zeitschrift für Naturforschung A ◽

10.1515/zna-1979-1218 ◽

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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The Functional Group in Ligand-Field Studies: the Empirical and Theoretical Status of the Angular Overlap Model

Progress in Inorganic Chemistry ◽

10.1002/9780470166321.ch5 ◽

2007 ◽

pp. 371-446 ◽

Cited By ~ 43

Author(s):

Malcolm Gerloch ◽

R. Guy Woolley

Keyword(s):

Functional Group ◽

Field Studies ◽

Ligand Field ◽

Angular Overlap Model ◽

Theoretical Status ◽

Overlap Model

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Ligand-Field Calculations on Pseudo-Tetragonal High-Spin Fe(II) Compounds

Zeitschrift für Naturforschung A ◽

10.1515/zna-1977-1210 ◽

1977 ◽

Vol 32 (12) ◽

pp. 1393-1403 ◽

Cited By ~ 7

Author(s):

A. Vermaas ◽

W. L. Groeneveld ◽

J. Reedijk

Keyword(s):

Electric Field Gradient ◽

Quadrupole Splitting ◽

Crystal Field ◽

High Spin ◽

Field Model ◽

Orbit Interaction ◽

Field Energy ◽

Ligand Field ◽

Spin Orbit ◽

Lattice Contribution

Abstract The paramagnetic susceptibility behaviour as well as the Mössbauer quadrupole splitting are calculated for high-spin d6 systems with a tetragonal or an orthorhombic point-symmetry. The calculations include a simultaneous perturbation of the 5D multiplet by spin-orbit interaction and static octahedral-tetragonal and orthorhombic fields. The lattice contribution to the electric-field gradient is calculated on the basis of a crystal-field model that directly relates crystal-field energy parameters to the lattice contribution. It appears that, espacially for compounds with large Ds values, the lattice contribution to the quadrupole splitting cannot be ignored.

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