THz Absorption Spectra and Stability of Fe Water Complexes Calculated by Density Functional Theory

摘要

Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant resulting from decaying vegetation, which is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and molecular stability analysis for Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions 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 here.