Pickard, Frank Clemence
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In chapter 2 the electronic ground state of formaldehyde and its barrier to molecular elimination were rigorously studied using high order coupled cluster techniques [up through fifth order CCSDTQ(P)]. The barrier to molecular products was determined to be 80.82 kcal/mol, a result which stands between the two most widely accepted experimental values, and disagrees with the most recent ab initio study by ~1 kcal/mol. In chapter 3 we characterize hydroxymethylene, an elusive high energy conformer of formaldehyde. Calculated vibrational and UV/Vis spectra is in strong agreement with experiment, suggesting this short lived molecule has finally been synthesized. High level theoretical calculations suggest this species decomposes to formaldehyde by tunneling through a barrier of ~30 kcal/mol. In chapter 4 we investigate the electronic ground states of HSiN, HNSi, and the transition state connecting the two isomers. We also utilize vibrational perturbation theory to model the effects of anharmonicity upon computed spectroscopic properties. In chapter 5 we discuss the implementation of a Gō-like coarse grained protein model and its application to two fast folding proteins.