Effect of local structure on electron paramagnetic resonance spectra for trigonal Cr(H(2)O)(6) (3+) coordination complex in the sulfate alums series: a ligand field theory study

A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures. By diagonalizing the 120 × 120 complete energy matrices, the relationships between zero-field splitting (ZFS) parameter D and local distortion parameter Δθ for Cr3+ ions doped, separately, in α- and β- alums are investigated. Our results indicate that there exists an approximately linear relationship between D and Δθ in a temperature range 4.2–297 K and the signs of D and Δθ are opposite to each other. Moreover, in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D, the relation between D and Δ is also discussed.

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