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首页> 外文期刊>Applied Magnetic Resonance >Applications of automatic fittings to powder EPR spectra of free radicals, S > 1/2, and coupled systems
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Applications of automatic fittings to powder EPR spectra of free radicals, S > 1/2, and coupled systems

机译：自动拟合在S> 1/2自由基和耦合系统的粉末EPR光谱中的应用

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摘要

An automatic fitting procedure has been employed to analyze experimentally studied paramagnetic complexes in powder form by electron paramagnetic resonance (EPR). A least-squares fitting procedure utilizing analytical derivatives of the theoretically calculated spectrum with respect to the g-, zero-field, nuclear quadrupole, and hyperfine tensors was used to refine those parameters. An anisotropic line width could also be fitted. The theoretically calculated spectra were obtained by matrix diagonalization of a general spin Hamiltonian allowing also magnetically coupled systems to be analyzed. A VO2+ S = 1/2 complex showing g and hyperfine anisotropic interactions and free radical systems featuring Deltam(1) not equal 0 transitions due to the direct field effect or the presence of quadrupolar nuclei have been analyzed as well as NO, species on surfaces and radiation defects employed for EPR dosimetry. Analysis of systems with S > 1/2 and magnetically coupled species has also been attempted.
机译：通过电子顺磁共振（EPR），采用了自动拟合程序来分析粉末形式的实验研究的顺磁性络合物。最小二乘拟合程序利用关于g场，零场，核四极子和超精细张量的理论计算光谱的解析导数来细化那些参数。也可以安装各向异性线宽。通过一般自旋哈密顿量的矩阵对角化获得理论计算的光谱，从而也可以分析磁耦合系统。分析了VO2 + S = 1/2配合物，显示了g和超精细各向异性相互作用以及由于直接场效应或四极核的存在而导致Deltam（1）不等于0跃迁的自由基系统以及表面上的NO和物种和用于EPR剂量测定的辐射缺陷。还尝试了分析S> 1/2和磁耦合物种的系统。

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