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Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study 下载免费PDF全文
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 △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ 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 ζ is also discussed. 相似文献
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