Date of Award
1-1-2023
Document Type
Dissertation
Degree Name
Ph.D. in Chemistry
First Advisor
Ryan C. Fortenberry
Second Advisor
Greg S. Tschumper
Third Advisor
Steve R. Davis
School
University of Mississippi
Relational Format
dissertation/thesis
Abstract
Polycylic aromatic hydrocarbons (PAHs) are the proposed carriers of the unidentified infrared bands (UIRs) observed in widely varied astronomical environments. However, experimental investigation of PAHs has proven difficult as a result of their large size. As such, our knowledge of PAH vibrational spectra, and by extension the molecular carriers of UIRs, is limited to computed spectra. Despite the vast quantity of such data available, most of it has been generated using methods of relatively low quality, again due to the size of the systems in question. This work presents methods for extending the application of highly-accurate theoretical spectroscopic techniques to large PAHs consisting of dozens or even hundreds of atoms.
Recommended Citation
Westbrook, Brent Robertson, "Anharmonic Vibrational Frequencies of Large Hydrocarbons" (2023). Electronic Theses and Dissertations. 2595.
https://egrove.olemiss.edu/etd/2595