Dynamics of hydrogen bonds and proton defects in the condensed phase
- Joseph A. Napoli.
- [Stanford, California] : [Stanford University], 2019.
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- Molecular simulation is a useful tool for investigating the structure and dynamics of wide-ranging chemical systems and can provide information that complements experiments. The objective of this thesis is to relate experimental spectroscopic observables to the chemical structures and dynamics that give rise to them using molecular simulations that include quantum fluctuations of both the electrons and nuclei. Chapter 1 first introduces the approach employed in this thesis to relate chemical structure to vibrational spectra as well as contextualizes some of the limitations and trade-offs associated with molecular simulations. Chapter 2 applies this approach to simulations of concentrated acid solutions with the aim of elucidating recent 2D-IR experiments. Chapter 3 presents work from an experimental collaboration investigating using a vibrational probe to observe proton transfer in solution. Lastly, Chapter 4 treats the inclusion of nuclear quantum effects in the computation of optical absorption spectra of aqueous chromophores.
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- Submitted to the Department of Chemistry.
- Thesis Ph.D. Stanford University 2019.