Electronic Theses and Dissertations

Date of Award


Document Type


Degree Name

Ph.D. in Chemistry

First Advisor

Gregory S. Tschumper

Second Advisor

Steven R. Davis

Third Advisor

Nathan I. Hammer


University of Mississippi

Relational Format



Computational quantum chemistry is an excellent tool for probing properties of all types of chemical systems that are not easily accessible via experimental work. In particular, computational chemistry can be used to develop a better understanding of non-covalent interactions, which are important to a variety of chemical and biological processes. This work focuses primarily on complexes held together by hydrogen and halogen bonding, investigating their relationship to each other and, in a few projects, providing data that can be used for experimental identification of the different configurations. Additionally, comparisons are made between complexes containing first-row elements (e.g. fluorine) and their related post-first-row counterparts (e.g. chlorine, bromine, and iodine). Robust, ab initio computational chemistry methods such as MP2 and CCSD(T) are used in this work in order to accurately describe the weak, intermolecular interactions of interest. Density functional theory methods, benchmarked against CCSD(T), are also used in modeling larger systems.


Computational chemistry

Available for download on Thursday, February 08, 2024