IR absorption spectra for isolated molecules of nitrosamines using density functional theory

S. Wallace; S. G. Lambrakos; L. Massa

doi:10.1117/12.2554346

23 April 2020 IR absorption spectra for isolated molecules of nitrosamines using density functional theory

S. Wallace, S. G. Lambrakos, L. Massa

Proceedings Volume 11388, Image Sensing Technologies: Materials, Devices, Systems, and Applications VII; 113880U (2020) https://doi.org/10.1117/12.2554346
Event: SPIE Defense + Commercial Sensing, 2020, Online Only

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.

Citation Download Citation

S. Wallace, S. G. Lambrakos, and L. Massa "IR absorption spectra for isolated molecules of nitrosamines using density functional theory", Proc. SPIE 11388, Image Sensing Technologies: Materials, Devices, Systems, and Applications VII, 113880U (23 April 2020); https://doi.org/10.1117/12.2554346

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