IR absorption spectra for PCE, TCE, DCE, and VC molecules using density functional theory

L. Huang; S. G. Lambrakos; L. Massa

doi:10.1117/12.2513448

13 May 2019 IR absorption spectra for PCE, TCE, DCE, and VC molecules using density functional theory

L. Huang, S. G. Lambrakos, L. Massa

Proceedings Volume 10980, Image Sensing Technologies: Materials, Devices, Systems, and Applications VI; 1098014 (2019) https://doi.org/10.1117/12.2513448
Event: SPIE Defense + Commercial Sensing, 2019, Baltimore, MD, United States

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.

Citation Download Citation

L. Huang, S. G. Lambrakos, and L. Massa "IR absorption spectra for PCE, TCE, DCE, and VC molecules using density functional theory", Proc. SPIE 10980, Image Sensing Technologies: Materials, Devices, Systems, and Applications VI, 1098014 (13 May 2019); https://doi.org/10.1117/12.2513448

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