Electronic Theses and Dissertations

Date of Award


Document Type


Degree Name

Ph.D. in Chemistry


Chemistry and Biochemistry

First Advisor

Steven R. Davis

Second Advisor

Ryan C. Fortenberry

Third Advisor

Nathan I. Hammer

Relational Format



Computational quantum chemistry is the branch of chemistry derived from quantum mechanics to calculate structures and properties of molecules utilizing rigorous mathematical equations and approximations. This work focuses on utilizing wavefunction based methods to compute molecular properties such as optimized geometries, harmonic and anharmonic vibrational frequencies, dipole moments, strain energy, and isomerization channels with high degrees of accuracy, allowing for a direct comparison with previous work and experiment. Electronic structure modeling using various \textit{ab intio} methods can provide insight into the characterization and behavior of molecules otherwise unobserved, including, but not limited to, detection in the interestellar medium.



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