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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical investigation of electron paramagnetic resonance spectra and local structure distortion for Mn2+ ions in CaCO3 : Mn2+ system: A simple model for Mn2+ ions in a trigonal ligand field
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Theoretical investigation of electron paramagnetic resonance spectra and local structure distortion for Mn2+ ions in CaCO3 : Mn2+ system: A simple model for Mn2+ ions in a trigonal ligand field

机译：CaCO3：Mn2 +系统中Mn2 +离子的电子顺磁共振谱和局部结构畸变的理论研究：三角配体场中Mn2 +离子的简单模型

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This paper reports on a novel application of a ligand field model for the detection of the local molecular structure of a coordination complex. By diagonalizing the complete energy matrices of the electron-electron repulsion, the ligand field and the spin-orbit coupling for the d(5) configuration ion in a trigonal ligand field, the local distortion structure of the (MnO6)(10-) coordination complex for Mn2+ ions doped into CaCO3, have been investigated. Both the second-order zero-field splitting parameter b(2)(0) and the fourth-order zero-field splitting parameter b(4)(0) are taken simultaneously in the structural investigation. From the electron paramagnetic resonance (EPR) calculations, the local structure distortion, Delta R=- 0.169 angstrom to - 0.156 angstrom, Delta theta = 0.996 to 1.035 for Mn2+ ions in calcite single crystal, Delta R= - 0.185 angstrom to - 0.171 angstrom, Delta theta = 3.139 degrees to 3.184 degrees for Mn2+ ions in travertines, and Delta R= - 0.149 angstrom to - 0.102 angstrom, Delta theta = 0.791 degrees to 3.927 degrees for Mn2+ ions in shells are determined, respectively. These results elucidate a microscopic origin of various ligand field parameters which are usually used empirically for the interpretation of EPR and optical absorption experiments. It is found that the theoretical results of the EPR and optical absorption spectra for Mn2+ ions in CaCO3 are in good agreement with the experimental findings. Moreover, to understand the detailed physical and chemical properties of the doped CaCO3, the theoretical values of the fourth-order zero-field splitting parameters b(4)(0) for Mn2+ ions in travertines and shells are reported first.
机译：本文报道了配体场模型在配位配合物局部分子结构检测中的新应用。通过对三角配体场中d（5）构型离子的电子-排斥，配体场和自旋轨道耦合的完整能量矩阵进行对角化，（MnO6）（10-）配位的局部畸变结构已经研究了掺杂到CaCO3中的Mn2 +离子的配合物。在结构研究中，同时采用了二阶零场分裂参数b（2）（0）和四阶零场分裂参数b（4）（0）。从电子顺磁共振（EPR）计算中，方解石单晶中Mn2 +离子的局部结构畸变，Delta R =-0.169埃至-0.156埃，Delta theta = 0.996至1.035，Delta R =-0.185埃至-0.171埃，对于钙华中的Mn 2+离子，Δθ＝ 3.139度至3.184度，并且对于壳中的Mn 2+离子，ΔR＝ -0.149埃至-0.102埃，分别确定了Δθ＝ 0.791度至3.927度。这些结果阐明了各种配体场参数的微观起源，这些配体场参数通常凭经验用于解释EPR和光吸收实验。结果表明，碳酸钙中Mn2 +离子的EPR和光吸收光谱的理论结果与实验结果吻合良好。此外，为了了解掺杂的CaCO3的详细物理和化学性质，首先报告了钙华和贝壳中Mn2 +离子的四阶零场分裂参数b（4）（0）的理论值。

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