Excited states of chromophores and vibronic interactions

<p>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 D<em>0</em> → 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.</p>

Name thesis:degree_name

Doctor of Philosophy (PhD)

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Year

2014

Author dc:creator

• Nebgen, Benjamin T

Contributors dc:contributor

• Lyudmila Slipchenko
• Timothy Zwier
• Adam Wasserman
• Garth J. Simpson

• Physical Chemistry

Repository record dc:identifier

https://docs.lib.purdue.edu/open_access_dissertations/338

OAI identifier oai:identifier

oai:docs.lib.purdue.edu:open_access_dissertations-1455