Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5389073 | Chemical Physics Letters | 2007 | 6 Pages |
Abstract
For a d3 configuration ion, a theoretical method for studying the inter-relationships between electronic and molecular structure is investigated by diagonalizing the 120 Ã 120 complete energy matrices. The theoretical results show the following: (i) the local distortion structure for the Cr3+ occupying the Al3+ sites I and II exhibits an expansion distortion and the EPR parameters (D, gâ¥, gâ¥) are in good agreement with the experimental results at different temperatures. (ii) The |D| values decrease with the increasing temperature. (iii) The sign of the zero-field splitting parameter D is negative for the two trigonal Cr3+ centers I and II in guanidinium aluminum sulfate hexahydrate (GASH) at 295.5, 78.45 and 1.61 K.
Related Topics
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Authors
Pan Lei-Lei, Kuang Xiao-Yu, Mao Ai-Jie, Wang Hui, Huang Jin-Ling,