DFT-Calculated IR Absorption Spectra for PFAS Molecules (II)

Abstract

This study continues presentation of the concept of using Density function theory (DFT) to calculate template spectra for practical detection of target substances, by comparison with spectra within databases. 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.

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Document Details

Document Type
Technical Report
Publication Date
Dec 06, 2021
Accession Number
AD1154745

Entities

People

  • A. R. Shabaev
  • Lorenzo Massa
  • Samantha Wallace
  • Samuel G. Lambrakos

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Sensors

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Chemical Compounds
  • Chemistry
  • Computer Programs
  • Density Functional Theory
  • Detection
  • Detectors
  • Ecology
  • Geometry
  • Liquid Chromatography
  • Materials
  • Materials Science
  • Military Research
  • New York
  • Signal Processing
  • Spectra
  • Spectroscopy
  • Target Recognition
  • Universities
  • Water Resources

Fields of Study

  • Physics

Readers

  • Internal Combustion Engine (ICE) Technology.
  • Quantum Chemistry
  • Sensor Fusion and Tracking Systems.