Calculation of IR Spectra Using Density Functional Theory for Nerve-Agent-Sorbent Binding
NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States
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Calculations of vibrational absorption spectra are presented using density function theory DFT for the custom sorbent polymer SiFA4H, nerve agent simulant DMMP, and the molecular structure SiFA4H-DMMP. The DFT calculated absorption spectra corresponding to vibrational excitation states of these molecular structures provide quantitative estimates of IR spectra that can be correlated with additional information obtained from laboratory measurements or spectra associated with detection in the field. Specifically, these DFT calculated IR spectra can provide general understanding of the process of nerve agent detection based on spectral analysis. The DFT software GAUSSIAN was used for the calculations of excitation states presented here. This case study provides proof of concept for using DFT calculated spectra to construct templates, which are for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.
- Quantum Theory and Relativity
- Physical Chemistry