Investigations of the electron paramagnetic resonance parameters and the tetragonal local structure for (VCl_6)^(4-) coordination complex in MCl:V^(2+) (M=Na,K,Rb) systems  

作　　者：祁林 邝小渝 柴瑞鹏 段美玲 张彩霞 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University [2]International Centre for Materials Physics, Academia Sinica

出　　处：《Chinese Physics B》2009年第4期1586-1593,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No 10774103);the Doctoral Education Fund of the Education Ministry of China (Grant No 20050610011)

摘　　要：By simulating the electron paramagnetic resonance （EPR） and optical spectra on the basis of the 120 × 120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl：V2＋ （M=Na, K, Rb） systems at 77K, 195 K and RT （room temperature 295 K or 302 K）, respectively. The theoretical results indicate that there exists a compressed distortion in MCl：V2＋ systems. Meanwhile, it finds that the structure parameters R1, R2 and ｜△R｜（ = R1 - R2） increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs. △R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.By simulating the electron paramagnetic resonance （EPR） and optical spectra on the basis of the 120 × 120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl：V2＋ （M=Na, K, Rb） systems at 77K, 195 K and RT （room temperature 295 K or 302 K）, respectively. The theoretical results indicate that there exists a compressed distortion in MCl：V2＋ systems. Meanwhile, it finds that the structure parameters R1, R2 and ｜△R｜（ = R1 - R2） increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs. △R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.

关 键 词：complete energy matrix EPR parameters （VCl6）4- coordination complex local structure 

分 类 号：O482.533[理学—固体物理]