Term of Award
Master of Science in Applied Physical Science (M.S.)
Document Type and Release Option
Thesis (open access)
Copyright Statement / License for Reuse
This work is licensed under a Creative Commons Attribution 4.0 License.
Department of Chemistry
Committee Member 1
Committee Member 2
The interstellar medium (ISM) has been an area of focus for astrochemists and quantum chemists for many years, with particular interest in the presence of interstellar molecules and the resulting chemical processes. The c-C3H radical has been detected in the ISM near the dark molecular cloud TMC-1. With the application of ab initio computational methods using coupled-cluster theory at the singles, doubles, and perturbative triples [CCSD(T)] level, highly accurate quartic force fields (QFFs) are constructed to define the electronic wavefunction for the inter nuclear Hamiltonian. The QFF is used to predict the equilibrium geometry and produce vibrational frequencies, rotational constants, and other spectroscopic data. Moreover, the data produced can be used for corroboration of experiment or previous theory as well as potential detection in the ISM.
Bassett, Matthew, "A Quantum Astrochemical Perspective on the c-C3H Radical with Application to the Interstellar Medium" (2017). Electronic Theses & Dissertations. 1598.
Research Data and Supplementary Material