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Proceedings Paper

IR absorption spectra for isolated molecules of nitrosamines using density functional theory
Author(s): S. Wallace; S. G. Lambrakos; L. Massa
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Paper Abstract

Calculations are presented of vibrational absorption spectra for isolated molecules of nitorsamines using density function theory (DFT). These contaminants are among 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 DFT software GAUSSIAN was used for calculating the infrared (IR) spectra presented here. DFT calculated spectra can be used to construct templates, which are for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.

Paper Details

Date Published: 23 April 2020
PDF: 6 pages
Proc. SPIE 11388, Image Sensing Technologies: Materials, Devices, Systems, and Applications VII, 113880U (23 April 2020); doi: 10.1117/12.2554346
Show Author Affiliations
S. Wallace, Lehman College (United States)
S. G. Lambrakos, U.S. Naval Research Lab. (United States)
L. Massa, Hunter College (United States)


Published in SPIE Proceedings Vol. 11388:
Image Sensing Technologies: Materials, Devices, Systems, and Applications VII
Nibir K. Dhar; Achyut K. Dutta; Sachidananda R. Babu, Editor(s)

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