NASA NTRS · 20020073513
Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory
Abstract
It is now possible to compute IR (infrared) spectra of large molecules with an accuracy of 30 per cm, or better, using density function theory. This is true for cations, anions, and neutrals. Thus it possible to generate synthetic IR spectra that can help interpret experimental spectra and fill in for missing experimental data. These synthetic spectra can be used as input into interstellar models. In addition to IR spectra, it is possible to compute energetic properties to help understand which molecules can be formed in the interstellar environment.
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Bauschlicher, Charles W., Jr., Arnold, James. 1999-01-01. Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory. https://ntrs.nasa.gov/citations/20020073513
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