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JMEPEG (2013) 22:1242–1256 DOI: 10.1007/s11665-012-0430-x

THz Absorption Spectra of Fe Water Complexes Interacting with O3 Calculated by Density Functional Theory L. Huang, S.G. Lambrakos, A. Shabaev, L. Massa, and C. Yapijakis (Submitted September 4, 2012; in revised form October 17, 2012; published online December 4, 2012) 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.

Keywords

advanced characterization, chemical analysis, modeling processes

1. Introduction 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. Two naturally occurring water contaminants, which are the result of decaying vegetation, are iron and manganese, 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 of Ozone in the solution as part of the water filtration process. The general procedure of adding Ozone to unfiltered water prior to filtration is termed as ‘‘preozonation’’ (Ref 1, 2). The present study is

L. Huang and S.G. Lambrakos, Naval Research Laboratory, Washington, DC 20375; A. Sha

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