Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control

Conical Intersections (CI) are points in Potential Energy Surfaces (PES) of two or more states that have the same energy. They are fundamental to understand photo-chemical processes. These points are not isolated points, CI form seam between PES. One way to study they is to find the minimum energy C...

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Detalles Bibliográficos
Autor: Ruiz-Barragán, Sergi
Tipo de recurso: tesis doctoral
Estado:Versión publicada
Fecha de publicación:2014
País:España
Institución:CBUC, CESCA
Repositorio:TDR. Tesis Doctorales en Red
OAI Identifier:oai:www.tdx.cat:10803/283964
Acceso en línea:http://hdl.handle.net/10803/283964
Access Level:acceso abierto
Palabra clave:Conical intersections
Interseccions còniques
Intersecciones cónicas
Optical control
Control òptic
Control óptico
Algorithm
Algoritme
Algoritmo
Photophysics
Fotofísica
Fulvene
Fulvè
Fulveno
Dynamics
Dinàmica
Dinámica
53
54
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spelling Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical controlRuiz-Barragán, SergiConical intersectionsInterseccions còniquesIntersecciones cónicasOptical controlControl òpticControl ópticoAlgorithmAlgoritmeAlgoritmoPhotophysicsFotofísicaFulveneFulvèFulvenoDynamicsDinàmicaDinámica5354Conical Intersections (CI) are points in Potential Energy Surfaces (PES) of two or more states that have the same energy. They are fundamental to understand photo-chemical processes. These points are not isolated points, CI form seam between PES. One way to study they is to find the minimum energy CI (MECI). For this reason, in this thesis, a new algorithm for finding MECI has been proposed: Double Newton-Raphson (DNR). The algorithm has been implemented in Gaussian® program for fully-quantum calculations and ONIOM ones. It has been tested with other algorithms with a test set with correct results. Using studies of PES and MECI is possible to propose new strategies for control photo-processes. In this thesis, a new control strategy has been proposed for controlling the fulvene photo-rotation, using two different lasers, resonant and non-resonant, to obtain a Stark effect. This strategy has been simulated with quantum molecular dynamics. The simulations show that the control is achievedLes Interseccions Conques (CI) són punt en la Superfícies d'Energia Potencial (PES) de dos o més estats amb la mateixa energia. Son essencials per entendre els processos fotoquímics. Aquest punts no estan aïllats, les CI formen interseccions entre les PES. Una manera d'estudiar-los és trobant els mínims d'energia (MECI). Per aquest motiu, en aquesta tesis, un nou algoritme ha estat proposat: Double Newton-Raphson (DNR). El DNR ha estat implementat en el programa Gaussian® per càlculs totalment quàntics i ONIOM. Aquest ha estat provat juntament amb altres algoritmes amb un test set amb correctes resultats. Utilitzant els estudis de la PES i els MECI és possible proposar noves estratègies per controlar foto-reaccions. En aquesta tesis, una nova estratègia de control ha estat proposada per tal de controlar la foto-rotació del fulvè, utilitzant dos làsers diferents, un ressonant i un altre no-ressonant per obtenir un efecte Stark. Aquesta estratega ha estat simulada amb dinàmiques moleculars quàntiques. Les simulacions mostres que s'aconsegueix el controlUniversitat de GironaBlancafort San José, LluísUniversitat de Girona. Departament de QuímicaUniversitat de Girona. Institut de Química Computacional201420142014info:eu-repo/semantics/doctoralThesisinfo:eu-repo/semantics/publishedVersion145 p.application/pdfapplication/pdfhttp://hdl.handle.net/10803/283964TDX (Tesis Doctorals en Xarxa)reponame:TDR. Tesis Doctorales en Redinstname:CBUC, CESCAInglésL'accés als continguts d'aquesta tesi queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons: http://creativecommons.org/licenses/by-nc-nd/3.0/es/http://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:www.tdx.cat:10803/2839642026-06-14T12:46:07Z
dc.title.none.fl_str_mv Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
title Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
spellingShingle Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
Ruiz-Barragán, Sergi
Conical intersections
Interseccions còniques
Intersecciones cónicas
Optical control
Control òptic
Control óptico
Algorithm
Algoritme
Algoritmo
Photophysics
Fotofísica
Fulvene
Fulvè
Fulveno
Dynamics
Dinàmica
Dinámica
53
54
title_short Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
title_full Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
title_fullStr Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
title_full_unstemmed Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
title_sort Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control
dc.creator.none.fl_str_mv Ruiz-Barragán, Sergi
author Ruiz-Barragán, Sergi
author_facet Ruiz-Barragán, Sergi
author_role author
dc.contributor.none.fl_str_mv Blancafort San José, Lluís
Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
dc.subject.none.fl_str_mv Conical intersections
Interseccions còniques
Intersecciones cónicas
Optical control
Control òptic
Control óptico
Algorithm
Algoritme
Algoritmo
Photophysics
Fotofísica
Fulvene
Fulvè
Fulveno
Dynamics
Dinàmica
Dinámica
53
54
topic Conical intersections
Interseccions còniques
Intersecciones cónicas
Optical control
Control òptic
Control óptico
Algorithm
Algoritme
Algoritmo
Photophysics
Fotofísica
Fulvene
Fulvè
Fulveno
Dynamics
Dinàmica
Dinámica
53
54
description Conical Intersections (CI) are points in Potential Energy Surfaces (PES) of two or more states that have the same energy. They are fundamental to understand photo-chemical processes. These points are not isolated points, CI form seam between PES. One way to study they is to find the minimum energy CI (MECI). For this reason, in this thesis, a new algorithm for finding MECI has been proposed: Double Newton-Raphson (DNR). The algorithm has been implemented in Gaussian® program for fully-quantum calculations and ONIOM ones. It has been tested with other algorithms with a test set with correct results. Using studies of PES and MECI is possible to propose new strategies for control photo-processes. In this thesis, a new control strategy has been proposed for controlling the fulvene photo-rotation, using two different lasers, resonant and non-resonant, to obtain a Stark effect. This strategy has been simulated with quantum molecular dynamics. The simulations show that the control is achieved
publishDate 2014
dc.date.none.fl_str_mv 2014
2014
2014
dc.type.none.fl_str_mv info:eu-repo/semantics/doctoralThesis
info:eu-repo/semantics/publishedVersion
format doctoralThesis
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10803/283964
url http://hdl.handle.net/10803/283964
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv http://creativecommons.org/licenses/by-nc-nd/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 145 p.
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Universitat de Girona
publisher.none.fl_str_mv Universitat de Girona
dc.source.none.fl_str_mv TDX (Tesis Doctorals en Xarxa)
reponame:TDR. Tesis Doctorales en Red
instname:CBUC, CESCA
instname_str CBUC, CESCA
reponame_str TDR. Tesis Doctorales en Red
collection TDR. Tesis Doctorales en Red
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869405768164311040
score 15,301603

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