Semester of Graduation
Summer 2026
Degree Type
Dissertation/Thesis
Degree Name
Master of Chemical Sciences
Department
Chemistry and Biochemistry
Committee Chair/First Advisor
Martina Kaledin
Second Advisor
Thomas Leeper
Third Advisor
Heather Abbott
Abstract
In this work, we study the effects of symmetry on the vibrational spectra of small carbon clusters, Cn (where n=6, 10), the protonated water cluster, H7O3+, and its deuterium isotopologues using computational methods. Symmetry plays a crucial role in the stability, reactivity, and electronic properties of these clusters, making it a valuable tool for investigating their behavior across various scientific and industrial applications. We run computer simulations and compare data from various methods, such as density functional theory (DFT), many-body perturbation theory to the second order (MP2), and highly accurate coupled cluster single, double, and iterative triple excitations (CCSD(T)), with available experimental data to validate the given computational approach and interpret anharmonic features in vibrational spectra. Our work on carbon clusters shows symmetry breaking in the aromatic C6 and C10 clusters. Our carbon cluster data can be applied to the development of nanomaterials and applications involving larger carbon clusters. Harmonic vibrational infrared (IR) and Raman spectra of C10 and H7O3+ are calculated using normal mode analysis (NMA) and compared to anharmonic spectra obtained from molecular dynamics (MD) simulations. The Raman spectra of C10 and H7O3+ have not yet been measured experimentally, and our work will contribute to the advancement of new scientific knowledge. The study of H7O3+ is integral to understanding proton motion in biological and synthetic systems. The carbon cluster study has potential applications in nanotechnology, catalysis, and materials science.