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首页> 外文期刊>Journal of Materials Engineering and Performance >THz Absorption Spectra of Fe Water Complexes Interacting with O_3 Calculated by Density Functional Theory
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THz Absorption Spectra of Fe Water Complexes Interacting with O_3 Calculated by Density Functional Theory

机译：密度泛函理论计算Fe与O_3相互作用的水配合物的太赫兹吸收光谱

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摘要

The need for better monitoring of water quality and levels of water contamination implies a need for determining the dielectric response properties of water contaminants with respect to electromagnetic wave excitation. In addition to monitoring contaminants, there is an associated need for monitoring chemical processes that are for deactivation or assistance in the removal of water contaminants. Iron and manganese are two naturally occurring water contaminants, where iron is in general at much higher concentrations. Correspondingly, a process that is highly effective for assisting filtration of water contaminants, including iron and manganese, is the addition in solution of Ozone, i.e., the preozonation process. The present study uses density functional theory (DFT) for the calculation of ground-state resonance structure associated with Fe water complexes interacting with Ozone in solution. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions can provide for different types of analyses concerning water contaminants. In particular, dielectric response functions can provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT-calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground-state resonance structure presented in this article.
机译：需要更好地监测水质和水污染水平意味着需要确定水污染物在电磁波激发方面的介电响应特性。除了监测污染物外，还需要监测用于失活或协助去除水污染物的化学过程。铁和锰是两种天然存在的水污染物，其中铁的浓度通常高得多。相应地，一种对协助过滤包括铁和锰在内的水污染物非常有效的方法是在臭氧溶液中添加，即预臭氧化方法。本研究使用密度泛函理论（DFT）来计算与铁水络合物与臭氧在溶液中相互作用有关的基态共振结构。给出的计算是针对在THz范围内的频率的电磁波激励。介电响应函数可以提供有关水污染物的不同类型的分析。特别地，介电响应函数可以提供频谱响应特征的定量初始估计值，以便针对其他信息（例如实验室测量值和其他类型的基于理论的计算）进行后续调整。另外，关于定性分析，DFT计算的吸收光谱提供了响应结构的分子水平解释。 DFT软件GAUSSIAN用于本文介绍的基态共振结构的计算。

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