Term of Award

Spring 2017

Degree Name

Master of Science in Applied Physical Science (M.S.)

Document Type and Release Option

Thesis (open access)

Copyright Statement / License for Reuse

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Department

Department of Chemistry

Committee Chair

Ryan Fortenberry

Committee Member 1

Ji Wu

Committee Member 2

Mark Edwards

Abstract

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.

OCLC Number

1001439231

Research Data and Supplementary Material

No

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