Archer, Kaye
(2019)
Proton Transfer in Hydrated Molecular Ions.
Doctoral Dissertation, University of Pittsburgh.
(Unpublished)
Abstract
In this work I employ quantum and mixed quantum mechanical/molecular mechanical techniques to describe proton transfer in solvated molecular ions. I explore the role of solvation in facilitating proton-coupled electron transfer in pyridine∙(H2O) n –. The underlying physics which accounts for the differences observed in the N-H region of the infrared spectra of pyridine ∙ (H2O)n=3– when compared to the n≥4 clusters, is also explored. Theoretical challenges encountered when calculating one-dimensional potential energy surfaces are examined. The merits of mapping the potential energy surface of H+(H2O)21 by employing the multistate empirical valence-bond model are evaluated by calculating isomerization pathways.
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Details
| Item Type: |
University of Pittsburgh ETD
|
| Status: |
Unpublished |
| Creators/Authors: |
|
| ETD Committee: |
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| Date: |
26 September 2019 |
| Date Type: |
Publication |
| Defense Date: |
10 July 2019 |
| Approval Date: |
26 September 2019 |
| Submission Date: |
24 September 2019 |
| Access Restriction: |
No restriction; Release the ETD for access worldwide immediately. |
| Number of Pages: |
165 |
| Institution: |
University of Pittsburgh |
| Schools and Programs: |
Dietrich School of Arts and Sciences > Chemistry |
| Degree: |
PhD - Doctor of Philosophy |
| Thesis Type: |
Doctoral Dissertation |
| Refereed: |
Yes |
| Uncontrolled Keywords: |
hydrated molecular ions
proton-coupled electron transfer
dipole-bound anion
protonated water clusters
proton transfer |
| Date Deposited: |
26 Sep 2019 16:34 |
| Last Modified: |
26 Sep 2019 16:34 |
| URI: |
http://d-scholarship-dev.library.pitt.edu/id/eprint/37680 |
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