IR Spectra of Dye Molecules Calculated Using Density Functional Theory
Abstract
Calculations of IR absorption spectra for energy-minimized dye molecules using density function theory (DFT) are presented. These calculations can provide interpretation of absorption spectra with respect to isolated molecular structure for excitation by electromagnetic waves at IR frequencies. The absorption spectra corresponding to excitation states of isolated molecules are to be associated with molecular-level response modes that are uncoupled to other molecules at zero temperature, in contrast to that of bulk systems at finite temperature. DFT-calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for calculations of vibrational excitation states presented here.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 21, 2019
- Accession Number
- AD1086070
Entities
People
- Andrew Shabaev
- Lulu Huang
- Samuel G. Lambrakos
Organizations
- United States Naval Research Laboratory