IR Absorption Spectra for Nitrosamines Calculated Using Density Functional Theory
Abstract
Vibration absorption spectra for nitrosamines 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 templates, which are for spectral-feature comparison and thus detection of spectral-signature features associated with target materials.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 27, 2019
- Accession Number
- AD1082493
Entities
People
- Lorenzo Massa
- Samantha Wallace
- Samuel G. Lambrakos
Organizations
- Hunter College
- Lehman College
- United States Naval Research Laboratory