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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

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
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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.
出处 《Chinese Physics B》 SCIE EI CAS CSCD 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)
关键词 complete energy matrix EPR parameters (VCl6)4- coordination complex local structure complete energy matrix, EPR parameters, (VCl6)4- coordination complex, local structure
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