DFT-Calculated IR Absorption Spectra for PFAS Molecules
[Technical Report, Memorandum Report]
NAVAL RESEARCH LAB WASHINGTON DCHERBERT H LEHMAN COLL BRONX NYHUNTER COLL NEW YORK
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Density function theory DFT is used for calculation of vibration absorption spectra for PFAS molecules within the IR range of frequencies. The DFT software GAUSSIAN was used for the calculations of IR absorption spectra presented here. This study continues presentation of the concept of using DFT to calculate template spectra for practical detection of target substances, by comparison with spectra within databases. Specifically, PFAS molecules, which include toxic and carcinogenic environmental contaminants, and whose detection based on IR spectroscopy is thus of great importance.
- Physical Chemistry
- Quantum Theory and Relativity
- Atomic and Molecular Physics and Spectroscopy