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Journal of Materials Engineering and Performance
Erschienen in: Journal of Materials Engineering and Performance 5/2013

01.05.2013

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

verfasst von: L. Huang, S. G. Lambrakos, A. Shabaev, L. Massa, C. Yapijakis

Erschienen in: Journal of Materials Engineering and Performance | Ausgabe 5/2013

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Abstract

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, which is the result of decaying vegetation and 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 stability analysis of 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.
Vorheriger Artikel THz Absorption Spectra of Fe Water Complexes Interacting with O3 Calculated by Density Functional Theory
Nächster Artikel Extension of a Current Continuum-Level Material Model for Soil into the Low-Density Discrete-Particle Regime

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Metadaten
Titel
THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory
verfasst von
L. Huang
S. G. Lambrakos
A. Shabaev
L. Massa
C. Yapijakis
Publikationsdatum
01.05.2013
Verlag
Springer US
Erschienen in
Journal of Materials Engineering and Performance / Ausgabe 5/2013
Print ISSN: 1059-9495
Elektronische ISSN: 1544-1024
DOI
https://doi.org/10.1007/s11665-012-0431-9

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