IR absorption spectra for pesticides using density functional theory

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

doi:10.1117/12.2616230

30 May 2022 IR absorption spectra for pesticides using density functional theory

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

Proceedings Volume 12091, Image Sensing Technologies: Materials, Devices, Systems, and Applications IX; 120910D (2022) https://doi.org/10.1117/12.2616230
Event: SPIE Defense + Commercial Sensing, 2022, Orlando, Florida, United States

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Abstract

Calculations are presented of vibrational absorption spectra for isolated molecules of some common pesticides using density function theory (DFT). This study further demonstrates using DFT for characterizing IR-spectral features of substances within the environment. 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.

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S. Wallace, S. G. Lambrakos, A. Shabaev, and L. Massa "IR absorption spectra for pesticides using density functional theory", Proc. SPIE 12091, Image Sensing Technologies: Materials, Devices, Systems, and Applications IX, 120910D (30 May 2022); https://doi.org/10.1117/12.2616230

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