Proton Transfer in Hydrated Molecular Ions

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