Accession Number:

AD1105471

Title:

IR Absorption Spectra for PFAS Molecules Calculated Using Density Functional Theory

Descriptive Note:

Technical Report

Corporate Author:

NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States

Personal Author(s):

• Lambrakos,Samuel G.
• Shabaev,Andrew R.
• Wallace,Sonjae
• Massa,Lou

Report Date:

2020-07-24

Pagination or Media Count:

23.0

Abstract:

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.

Descriptors:

• density functional theory
• absorption spectra
• molecules
• excitation
• computer programs
• signal processing
• INFRARED SPECTROSCOPY

Subject Categories:

• Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE