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.

Degree Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

Department

Chemistry

Committee Chair

Lyudmila Slipchenko

Date of Award

Fall 2014

First Advisor

Lyudmila Slipchenko

Committee Member 1

Timothy Zwier

Committee Member 2

Adam Wasserman

Committee Member 3

Garth J. Simpson

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