ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The formalism developed in the first two papers of this series is applied to the investigation of a new weak-field model. This crystal-field model lies on the use of a symmetry-adapted weak-field basis and an effective Hamiltonian involving in a symmetrical way both spin- and orbit-dependent contributions. Some general properties of this Hamiltonian are studied and complete calculation of its matrix elements is conducted in a symmetry-adapted weak-field basis in the case of an arbitrary configuration nlN in any symmetry. The case of a configuration ndN in octahedral symmetry is fully explored. In this case, the proposed weak-field model is restricted to a 12-parameter model which accounts for isotropic and anisotropic Coulomb interactions, isotropic and anisotropic spin-orbit interactions, and crystal-field interactions. A comparison between this 12-parameter weak-field model and the 14-parameter strong-field model is established. Equivalence between the latter two models requires two constraint relations to be satisfied for some strong-field parameters. These two relations are examined with various viewpoints.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280205
