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Proton Transfer in Hydrated Molecular Ions

Archer, Kaye (2019) Proton Transfer in Hydrated Molecular Ions. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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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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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Archer, Kayekaa82@pitt.edukaa82
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJordan, Kennethjordan@pitt.edujordan
Committee MemberKeith, Johnjakeith@pitt.edujakeith
Committee MemberGarrett-Roe, Seansgr@pitt.edusgr
Committee MemberLambrecht, Daniellambrecht@pitt.edulambrecht
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


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