DFT-Calculated IR Absorption Spectra for PFAS Molecules
Abstract
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 13, 2021
- Accession Number
- AD1141495
Entities
People
- A. R. Shabaev
- Lorenzo Massa
- Samantha Wallace
- Samuel G. Lambrakos
Organizations
- Hunter College
- Lehman College
- United States Naval Research Laboratory