Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

In this study we report on the electronic and vibrational (hyper)polarizabilities of donor–acceptorsubstituted azobenzene. It is observed that both electronic and vibrational contributions to the electric dipole first hyperpolarizability of investigated photoactive molecule substantially depend on t...

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Autores: Zaleśny, Robert, Bulik, Ireneusz W., Bartkowiak, Wojciech, Luis Luis, Josep Maria, Avramopoulos, Aggelos, Papadopoulos, Manthos G., Krawczyk, Przemyslaw
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2010
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/3432
Acceso en línea:http://hdl.handle.net/10256/3432
Access Level:acceso abierto
Palabra clave:Dinàmica molecular
Funcional de densitat, Teoria del
Polarització (Electricitat)
Density functionals
Molecular dynamics
Polarization (Electricity)
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spelling Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzeneZaleśny, RobertBulik, Ireneusz W.Bartkowiak, WojciechLuis Luis, Josep MariaAvramopoulos, AggelosPapadopoulos, Manthos G.Krawczyk, PrzemyslawDinàmica molecularFuncional de densitat, Teoria delPolarització (Electricitat)Density functionalsMolecular dynamicsPolarization (Electricity)In this study we report on the electronic and vibrational (hyper)polarizabilities of donor–acceptorsubstituted azobenzene. It is observed that both electronic and vibrational contributions to the electric dipole first hyperpolarizability of investigated photoactive molecule substantially depend on the conformation. The contributions to the nuclear relaxation first hyperpolarizability are found to be quite important in the case of two considered isomers (cis and trans). Although the double-harmonic term is found to be the largest in terms of magnitude, it is shown that the total value of the nuclear relaxation contribution to vibrational first hyperpolarizability is a result of subtle interplay of higher-order contributions. As a part of the study, we also assess the performance of long-range-corrected density functional theory in determining vibrational contributions to electric dipole (hyper)polarizabilities. In most cases, the applied long-range-corrected exchange correlation potentials amend the drawbacks of their conventional counterpartsAmerican Institute of Physics2010info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/3432http://hdl.handle.net/10256/3432© Journal of Chemical Physics, 2011, vol. 133, núm. 24, p. 244308Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3516209info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/eissn/1089-7690Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/34322026-05-29T05:05:01Z
dc.title.none.fl_str_mv Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
title Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
spellingShingle Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
Zaleśny, Robert
Dinàmica molecular
Funcional de densitat, Teoria del
Polarització (Electricitat)
Density functionals
Molecular dynamics
Polarization (Electricity)
title_short Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
title_full Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
title_fullStr Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
title_full_unstemmed Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
title_sort Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene
dc.creator.none.fl_str_mv Zaleśny, Robert
Bulik, Ireneusz W.
Bartkowiak, Wojciech
Luis Luis, Josep Maria
Avramopoulos, Aggelos
Papadopoulos, Manthos G.
Krawczyk, Przemyslaw
author Zaleśny, Robert
author_facet Zaleśny, Robert
Bulik, Ireneusz W.
Bartkowiak, Wojciech
Luis Luis, Josep Maria
Avramopoulos, Aggelos
Papadopoulos, Manthos G.
Krawczyk, Przemyslaw
author_role author
author2 Bulik, Ireneusz W.
Bartkowiak, Wojciech
Luis Luis, Josep Maria
Avramopoulos, Aggelos
Papadopoulos, Manthos G.
Krawczyk, Przemyslaw
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Dinàmica molecular
Funcional de densitat, Teoria del
Polarització (Electricitat)
Density functionals
Molecular dynamics
Polarization (Electricity)
topic Dinàmica molecular
Funcional de densitat, Teoria del
Polarització (Electricitat)
Density functionals
Molecular dynamics
Polarization (Electricity)
description In this study we report on the electronic and vibrational (hyper)polarizabilities of donor–acceptorsubstituted azobenzene. It is observed that both electronic and vibrational contributions to the electric dipole first hyperpolarizability of investigated photoactive molecule substantially depend on the conformation. The contributions to the nuclear relaxation first hyperpolarizability are found to be quite important in the case of two considered isomers (cis and trans). Although the double-harmonic term is found to be the largest in terms of magnitude, it is shown that the total value of the nuclear relaxation contribution to vibrational first hyperpolarizability is a result of subtle interplay of higher-order contributions. As a part of the study, we also assess the performance of long-range-corrected density functional theory in determining vibrational contributions to electric dipole (hyper)polarizabilities. In most cases, the applied long-range-corrected exchange correlation potentials amend the drawbacks of their conventional counterparts
publishDate 2010
dc.date.none.fl_str_mv 2010
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/3432
http://hdl.handle.net/10256/3432
url http://hdl.handle.net/10256/3432
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3516209
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv © Journal of Chemical Physics, 2011, vol. 133, núm. 24, p. 244308
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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