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Proceedings Paper

THz absorption spectra and stability of Fe water complexes calculated by density functional theory
Author(s): L. Huang; S. G. Lambrakos; A. Shabaev; L. Massa; C. Yapijakis
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Paper Abstract

Monitoring of water contaminants implies a need for determining their dielectric response properties with re- spect 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 struc- ture 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.

Paper Details

Date Published: 31 May 2013
PDF: 8 pages
Proc. SPIE 8718, Advanced Environmental, Chemical, and Biological Sensing Technologies X, 871803 (31 May 2013); doi: 10.1117/12.2014652
Show Author Affiliations
L. Huang, Naval Research Lab. (United States)
S. G. Lambrakos, Naval Research Lab. (United States)
A. Shabaev, George Mason Univ. (United States)
L. Massa, Hunter College, CUNY (United States)
C. Yapijakis, Albert Nerkin School of Engineering, The Cooper Union (United States)

Published in SPIE Proceedings Vol. 8718:
Advanced Environmental, Chemical, and Biological Sensing Technologies X
Tuan Vo-Dinh; Robert A. Lieberman; Günter G. Gauglitz, Editor(s)

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