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

• 来源期刊: 中国物理B（英文版）
• 关键词: complete energy matrices electron paramagnetic resonance (EPR) spectra local structure
• 年，卷（期）: 2009,（7）
• 页码范围: 2967-2974
• 页数: 8页
• 语种: 英文

摘要

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 Cr3+ 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.