A theoretical study of EPR g factors for the rhombic CuCl_6~(4-) clusters in (3-chloroanilinium)_8[CdCl _6]Cl_4:Cu~2 crystal

Dong-Ting Z.; Lv H.; Wei-Qing Y.; Wen-Chen Z.

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A theoretical study of EPR g factors for the rhombic CuCl_6~(4-) clusters in (3-chloroanilinium)_8[CdCl _6]Cl_4:Cu~2 crystal

机译：（3-氯苯胺）_8 [CdCl _6] Cl_4：Cu〜2晶体中菱形CuCl_6〜（4-）团簇的EPR g因子的理论研究

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In this paper, the third-order perturbation formulas of EPR g factors g_i (i=x, y, z) for d~9 ions in rhombic symmetry where the ground state being an admixture of |dx~2-y~2〉 and |dz~2〉 states are derived. These formulas are based on a two-spinorbit-parameter model in which the contributions to g factors due to both the spinorbit parameter of the central 3d~n ion and that of ligand ion are included. From these formulas, the g factors g_i for the rhombic CuCl_6~(4-) clusters in (3-chloroanilinium) _8[CdCl_6]Cl_4:Cu~2 crystal are calculated. The calculated values are in good agreement with those obtained by the complete diagonalization (of energy matrix) method and experimental values. Results are discussed.

机译：本文以斜方对称的形式，对d〜9离子的EPR g因子g_i（i = x，y，z）的三阶扰动公式，基态是| dx〜2-y〜2〉和| dz〜2〉状态被导出。这些公式基于两个自旋轨道参数模型，其中包括由于中心3d〜n离子的自旋轨道参数和配体离子的自旋轨道参数对g因子的贡献。根据这些公式，计算出（3-氯苯胺）_8 [CdCl_6] Cl_4：Cu_2晶体中菱形CuCl_6〜（4-）簇的g因子g_i。计算值与通过完全对角化（能量矩阵）方法获得的值和实验值非常吻合。结果进行了讨论。

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《Physica, B. Condensed Matter》 |2010年第17期|共3页
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Dong-Ting Z.; Lv H.; Wei-Qing Y.; Wen-Chen Z.;
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(3-chloroanilinium)_8CdCl_6Cl_4:Cu ~2; Crystal and ligand field theory; Electron paramagnetic resonance; Optical spectrum; Crystal and ligand field theory; Electron paramagnetic resonance; Optical spectrum;

机译：（3-氯苯铵）_8 [CdCl_6] Cl_4：Cu〜2;晶体和配体场论;电子顺磁共振;光谱;晶体和配体场论;电子顺磁共振;光谱;

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机译：（3-氯苯胺）_8 [CdCl _6] Cl_4：Cu〜2晶体中菱形CuCl_6〜（4-）团簇的EPR g因子的理论研究
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A theoretical study of EPR g factors for the rhombic CuCl_6~(4-) clusters in (3-chloroanilinium)_8[CdCl _6]Cl_4:Cu~2 crystal

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