Honors Theses
Date of Award
Spring 4-22-2024
Document Type
Undergraduate Thesis
Department
Chemistry and Biochemistry
First Advisor
Ryan Fortenberry
Second Advisor
Gregory Tschumper
Third Advisor
Jason Ritchie
Relational Format
Dissertation/Thesis
Abstract
Computational chemistry focuses on finding solutions to the time-independent Schrödinger equation for systems of interest to study their molecular properties such as rovibrational spectral data. Any molecule containing more than one electron cannot be solved explicitly but coupled cluster theory offers one of the best approximations. One such application of this method is to molecules of astrochemical interest to support observation and experimental data. Chapters 2, 3, and 4 look at the performance of new couple cluster theory methods including composite and hybrid methods for ground and excited state rovibrational data. Chapters 5 - 9 use the previously mentioned methods to study a variety of molecules of astrochemical interest including inorganic oxides, MgC2, isomers of C5H2, and diaminomethane ((NH2)2CH2).
Recommended Citation
Watrous, Alexandria, "Methods for Computing Rovibrational Spectral Data with Applications to Inorganic Oxides and Hydrocarbons" (2024). Honors Theses. 3135.
https://egrove.olemiss.edu/hon_thesis/3135