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IR absorption spectra for PCE, TCE, DCE, and VC molecules using density functional theory
Author(s): L. Huang; S. G. Lambrakos; L. Massa
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Paper Abstract

Calculations are presented of vibrational absorption spectra for PCE, TCE, DCE and VC molecules using density function theory (DFT). These ground water contaminants are among the most widely spread carcinogens in the environment of industrial countries. DFT calculated absorption spectra of isolated molecules represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The chlorohydrocarbons, whose spectra are calculated, are characterized by an interconnected equilibrium network. The simultaneous knowledge of the spectrum of each molecule within this network will be useful for detection and monitoring of the water contaminants. The DFT software GAUSSIAN was used for the calculations of the infrared (IR) spectra presented here.

Paper Details

Date Published: 13 May 2019
PDF: 8 pages
Proc. SPIE 10980, Image Sensing Technologies: Materials, Devices, Systems, and Applications VI, 1098014 (13 May 2019); doi: 10.1117/12.2513448
Show Author Affiliations
L. Huang, Consultant (United States)
S. G. Lambrakos, U.S. Naval Research Lab. (United States)
L. Massa, Hunter College (United States)


Published in SPIE Proceedings Vol. 10980:
Image Sensing Technologies: Materials, Devices, Systems, and Applications VI
Nibir K. Dhar; Achyut K. Dutta; Sachidananda R. Babu, Editor(s)

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