Date of Award

Fall 2014

Degree Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

Department

Chemistry

First Advisor

Lyudmila Slipchenko

Committee Chair

Lyudmila Slipchenko

Committee Member 1

Timothy Zwier

Committee Member 2

Adam Wasserman

Committee Member 3

Garth J. Simpson

Abstract

The main focus of my Ph.D. work has been on building a vibronic coupling model for multichromophores and extending that model to more general systems. This Dissertation serves as both a summary of this work as well as a manual for the two vibronic coupling programs I have written. It is my hope that the instructions written here are complete enough for any who would like to replicate my work on vibronic coupling on other systems. ^ Additionally, I have also worked on a few purely computational projects not directly related to the vibronic coupling work. The status of these projects is recorded here. Chapter 5 details electronic structure calculations of the -methylbenzyl radical and there use in determining the excited state geometry of the methyl rotor next to a radical center. Chapter 6 discusses ab-initio simulations of the phenylcyanomethyl molecule and explores the vibrational envelope following the D0 → D1 transition. Finally, Chapter 7 examines the ultrafast radiationless decay of the photoacid 3- cyano-6-hydroxycoumarin in relation to the proton transfer to solvent mechanism.

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