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Anharmonic potential derived from EXAFS of hexaaqua transition metal complexes

机译:六水合过渡金属配合物的EXAFS产生的非谐电位

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EXAFS (extended X-ray absorption fine structure) experiments were performed at several different temperatures for a series of 3d transition metal ions (Cr3+, Fe3+, Fe2+, Ni2+, Co2+ and Zn2+) in aqueous solutions. Anharmonic EXAFS analyses, which include up to third order cumulant, were carried out to study the metal-oxygen bonding potential. According to the model in which the dissociation process is dominant for the ligand water exchange reaction, the dissociation energy has been evaluated by combining experimental results of temperature dependence of a harmonic Debye-Waller factor and an anharmonic third order cumulant for hydrated metal complexes. The dissociation energies deduced from the EXAFS experiments were found to correlate well with those having been theoretically predicted, and with the experimental water-exchange rate constants. [References: 28]
机译:对水溶液中的一系列3d过渡金属离子(Cr3 +,Fe3 +,Fe2 +,Ni2 +,Co2 +和Zn2 +)在几个不同的温度下进行了EXAFS(扩展X射线吸收精细结构)实验。进行了包括三阶累积量在内的非谐波EXAFS分析,以研究金属-氧键的电势。根据离解过程对配体水交换反应起主导作用的模型,通过结合谐波德拜-华勒因子的温度依赖性实验结果和水合金属络合物的非谐三阶累积量的实验结果,对离解能进行了评估。发现从EXAFS实验推导出的离解能与理论上已经预测的离解能以及实验的水交换速率常数密切相关。 [参考:28]

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