Quotients of group algebrae in the calculation of intermediate ligand field matrix elements |
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Authors: | John C. Donini Bryan R. Hollebone |
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Affiliation: | (1) Chemistry Department, St. Francis Xavier University, B0H 1 G0 Antigonish, Nova Scotia, Canada;(2) Department of Chemistry, University of Alberta, T6G 2E1 Edmonton, Alberta, Canada |
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Abstract: | The structure of the classes of symmetry elements excluded during the subduction of the representations of SU(2) onto the finite group 0* is shown to quantitatively define the relationship of the coupling algebrae of these two groups. This relationship is formalized as a quotient algebra. This quotient algebra is realized as 3-like symbols which exist whether or not the quotient can be defined as a group. These symbols distribute the value of a reduced matrix element of SU(2) onto the subduced reduced matrix elements of O* and are termed Partition Coefficients. Since the structure of the excluded symmetry classes is independent of the quantization of O*, these Partition Coefficients can be used to define the values of the matrix elements of O* without reference to the form of its basis set. Thus, the choice of physical interpretation of the ligand field is unimportant. The strong field, weak field, Russell-Saunders and j-j coupling models are all unified in terms of the Partition Coefficients and the 3 symbols which are appropriate to the quantization. |
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Keywords: | Ligand field theory |
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