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.
","abstract_html":"<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> → D<sub>1</sub> 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>","abstract_has_math":false,"creators":["Nebgen, Benjamin T"],"institution":null,"degree_name":"Doctor of Philosophy (PhD)","degree_level":"Dissertation","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Lyudmila Slipchenko","Timothy Zwier","Adam Wasserman","Garth J. Simpson"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2014,"date_issued":"2014-10-01T07:00:00Z","date_published":"2014-10-01T07:00:00Z","updated_at":"2026-07-24T03:53:34Z","subjects":["Physical Chemistry"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://docs.lib.purdue.edu/open_access_dissertations/338","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Lyudmila Slipchenko","Timothy Zwier","Adam Wasserman","Garth J. Simpson"]},{"key":"dc:creator","label":"Author","values":["Nebgen, Benjamin T"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Doctor of Philosophy (PhD)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Physical Chemistry"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://docs.lib.purdue.edu/open_access_dissertations/338"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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.
"]},{"key":"dc:title","label":"Title","values":["Excited states of chromophores and vibronic interactions"]}]}],"canonical_facts":{"dc:contributor":["Lyudmila Slipchenko","Timothy Zwier","Adam Wasserman","Garth J. Simpson"],"dc:creator":["Nebgen, Benjamin T"],"dc:description.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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