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A Quantum Astrochemical Perspective On The C-C3h Radical With Application To The Interstellar Medium, Matthew Bassett

Electronic Theses and Dissertations

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, …