Computational Electronic Spectroscopy Predictions for Astrochemical Ice Analogues and Data Analysis for Experimental Spectra

• Main Author: Wallace, Austin
• Format: Text
• Language: unknown
• Published: eGrove 2022
• Subjects: Quantum Chemistry; Density Functional Theory; Time Dependent Density Functional Theory; Amorphous Solids; Hartree; Carbonic acid
• Online Access: https://egrove.olemiss.edu/hon_thesis/2549; https://egrove.olemiss.edu/context/hon_thesis/article/3560/viewcontent/t.pdf

Theoretical chemistry aims to acquire wavefunctions for systems to calculate physical observables to help guide experimentation or provide rationale for particular observations. While quantum chemistry has expanded well beyond Hartree-Fock theory to produce more accurate predictions or faster comput...