IR Absorption Spectra for PFAS Molecules Calculated Using Density Functional Theory
NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States
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Vibration absorption spectra for PFAS molecules are calculated using density function theory DFT. Absorption spectra within the IR range of frequencies for electromagnetic-wave excitation, calculated using DFT, can be interpreted with respect to molecular structure. DFT calculated absorption spectra corresponding to vibration excitation states of these molecules in continuous solvent backgrounds can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for the calculations of excitation states presented here. This study provides proof of concept for using DFT calculated spectra to construct templets, which are for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.
- Physical Chemistry