Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Repositório Institucional da UFG |
Texto Completo: | http://repositorio.bc.ufg.br/tede/handle/tede/4651 |
Resumo: | This work presents the vibrational contributions for the static and dynamic second hyperpolarizabilities of the clusters Al2P2, Al3P3, Al4P4, Al6P6 and Al9P9. The optimized geometries and the calculations of harmonic vibrational frequencies, dipole moments ( ), polarizabilities ( ) and first hyperpolarizabilities ( ) were performed at the MP2 level along with the basis set aug-cc-pVDZ using the GAUSSIAN 09 program. The calculations of vibrational corrections were performed using the perturbation theoretical method of Bishop and Kirtman (PT) and a variational methodology (VAR) developed in our research group. The outcomes show that the vibrational corrections have the same magnitude order of electronic contributions, therefore cannot be neglected. The results also showed that PT method is sufficient to obtain the most relevant terms, [ 2] and [ ], but there are limitations to compute the term [ 2 ], which is related to the system anharmonicities. The vibrational corrections by atom have a similar convergence trend to that exhibited by the related electronic contribution by atom as the number of atoms increases. The nonlinear optical processes IDRI, dc-SHG and dc-K were studied for the dynamic vibrational corrections. Dynamic results reflect static vibrational results. In particular, the frequencies of the modes that contribute most in the static limit are associated with the peaks of the second dynamic hyperpolarizability. |
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Castro, Marcos Antônio dehttp://lattes.cnpq.br/3500875789893244Castro, Marcos Antônio deVarella, Márcio Teixeira do NascimentoGeorg, Herbert de Castrohttp://lattes.cnpq.br/7871961126475013Feitoza, Luan da Silva2015-10-16T13:12:15Z2015-03-25FEITOZA, L. S. Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn. 2015. 63 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Física, 2015.http://repositorio.bc.ufg.br/tede/handle/tede/4651This work presents the vibrational contributions for the static and dynamic second hyperpolarizabilities of the clusters Al2P2, Al3P3, Al4P4, Al6P6 and Al9P9. The optimized geometries and the calculations of harmonic vibrational frequencies, dipole moments ( ), polarizabilities ( ) and first hyperpolarizabilities ( ) were performed at the MP2 level along with the basis set aug-cc-pVDZ using the GAUSSIAN 09 program. The calculations of vibrational corrections were performed using the perturbation theoretical method of Bishop and Kirtman (PT) and a variational methodology (VAR) developed in our research group. The outcomes show that the vibrational corrections have the same magnitude order of electronic contributions, therefore cannot be neglected. The results also showed that PT method is sufficient to obtain the most relevant terms, [ 2] and [ ], but there are limitations to compute the term [ 2 ], which is related to the system anharmonicities. The vibrational corrections by atom have a similar convergence trend to that exhibited by the related electronic contribution by atom as the number of atoms increases. The nonlinear optical processes IDRI, dc-SHG and dc-K were studied for the dynamic vibrational corrections. Dynamic results reflect static vibrational results. In particular, the frequencies of the modes that contribute most in the static limit are associated with the peaks of the second dynamic hyperpolarizability.Apresentamos neste trabalho as contribuições vibracionais para as segundas hiperpolarizabilidades estáticas e dinâmicas dos clusters Al2P2, Al3P3, Al4P4, Al6P6 e Al9P9. As geometrias otimizadas e os cálculos das frequências vibracionais harmônicas, momentos de dipolo ( ), polarizabilidades ( ) e primeiras hiperpolarizabilidades ( ) foram realizados no nível MP2 com o conjunto de funções base aug-cc-pVDZ, através do programa GAUSSIAN 09. Os cálculos das correções vibracionais foram feitos por meio de um método perturbativo desenvolvido por Bishop e Kirtman (PT) e por uma metodologia variacional (VAR) desenvolvida no nosso grupo de pesquisa. Os resultados obtidos mostram que as correções vibracionais possuem a mesma ordem de grandeza das contribuições eletrônicas, portanto não podem ser desprezadas. Os resultados também mostraram que o método PT é adequado para obtermos os termos mais relevantes, [ 2] e [ ], mas possui limitações para computar o termo [ 2 ], que está relacionado com as anarmonicidades dos sistemas. As correções vibracionais por átomo apresentam uma tendência de convergência semelhante à exibida pela respectiva contribuição eletrônica por átomo à medida que o número de átomos aumenta. Para as correções vibracionais dinâmicas foram estudados os processos óticos não lineares IDRI, dc-SHG e dc-K. Os resultados dinâmicos refletem os resultados vibracionais estáticos. Em especial, as frequências dos modos que mais contribuem no limite estático estão associadas aos picos da segunda hiperpolarizabilidade dinâmica.Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2015-10-16T13:09:25Z No. of bitstreams: 2 Dissertação - Luan da Silva Feitoza - 2015.pdf: 1459165 bytes, checksum: 409bfe95fcdee1a99f5ff4761e12acfb (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2015-10-16T13:12:15Z (GMT) No. of bitstreams: 2 Dissertação - Luan da Silva Feitoza - 2015.pdf: 1459165 bytes, checksum: 409bfe95fcdee1a99f5ff4761e12acfb (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)Made available in DSpace on 2015-10-16T13:12:15Z (GMT). No. of bitstreams: 2 Dissertação - Luan da Silva Feitoza - 2015.pdf: 1459165 bytes, checksum: 409bfe95fcdee1a99f5ff4761e12acfb (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) Previous issue date: 2015-03-25Fundação de Amparo à Pesquisa do Estado de Goiás - FAPEGapplication/pdfhttp://repositorio.bc.ufg.br/tede/retrieve/20840/Disserta%c3%a7%c3%a3o%20-%20Luan%20da%20Silva%20Feitoza%20-%202015.pdf.jpgporUniversidade Federal de GoiásPrograma de Pós-graduação em Fisica (IF)UFGBrasilInstituto de Física - IF (RG)http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessCorreções vibracionaisSegunda hiperpolarizabilidadeClusters semicondutoresVibrational correctionsSecond hyperpolarizabilitySemiconductor clustersCIENCIAS EXATAS E DA TERRA::FISICACorreções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPnVibrational corrections to the second hyperpolarizabilities of the AlnPn clustersinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis3162138865744262028600600600600-4029658853652049306-8327146296503745929-961409807440757778reponame:Repositório Institucional da UFGinstname:Universidade Federal de Goiás (UFG)instacron:UFGORIGINALDissertação - Luan da Silva Feitoza - 2015.pdfDissertação - Luan da Silva Feitoza - 2015.pdfapplication/pdf1459165http://repositorio.bc.ufg.br/tede/bitstreams/571c1cd1-d3bd-41ee-a76f-dd78be5133b3/download409bfe95fcdee1a99f5ff4761e12acfbMD55LICENSElicense.txtlicense.txttext/plain; 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dc.title.por.fl_str_mv |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn |
dc.title.alternative.eng.fl_str_mv |
Vibrational corrections to the second hyperpolarizabilities of the AlnPn clusters |
title |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn |
spellingShingle |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn Feitoza, Luan da Silva Correções vibracionais Segunda hiperpolarizabilidade Clusters semicondutores Vibrational corrections Second hyperpolarizability Semiconductor clusters CIENCIAS EXATAS E DA TERRA::FISICA |
title_short |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn |
title_full |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn |
title_fullStr |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn |
title_full_unstemmed |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn |
title_sort |
Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn |
author |
Feitoza, Luan da Silva |
author_facet |
Feitoza, Luan da Silva |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Castro, Marcos Antônio de |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/3500875789893244 |
dc.contributor.referee1.fl_str_mv |
Castro, Marcos Antônio de |
dc.contributor.referee2.fl_str_mv |
Varella, Márcio Teixeira do Nascimento |
dc.contributor.referee3.fl_str_mv |
Georg, Herbert de Castro |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/7871961126475013 |
dc.contributor.author.fl_str_mv |
Feitoza, Luan da Silva |
contributor_str_mv |
Castro, Marcos Antônio de Castro, Marcos Antônio de Varella, Márcio Teixeira do Nascimento Georg, Herbert de Castro |
dc.subject.por.fl_str_mv |
Correções vibracionais Segunda hiperpolarizabilidade Clusters semicondutores |
topic |
Correções vibracionais Segunda hiperpolarizabilidade Clusters semicondutores Vibrational corrections Second hyperpolarizability Semiconductor clusters CIENCIAS EXATAS E DA TERRA::FISICA |
dc.subject.eng.fl_str_mv |
Vibrational corrections Second hyperpolarizability Semiconductor clusters |
dc.subject.cnpq.fl_str_mv |
CIENCIAS EXATAS E DA TERRA::FISICA |
description |
This work presents the vibrational contributions for the static and dynamic second hyperpolarizabilities of the clusters Al2P2, Al3P3, Al4P4, Al6P6 and Al9P9. The optimized geometries and the calculations of harmonic vibrational frequencies, dipole moments ( ), polarizabilities ( ) and first hyperpolarizabilities ( ) were performed at the MP2 level along with the basis set aug-cc-pVDZ using the GAUSSIAN 09 program. The calculations of vibrational corrections were performed using the perturbation theoretical method of Bishop and Kirtman (PT) and a variational methodology (VAR) developed in our research group. The outcomes show that the vibrational corrections have the same magnitude order of electronic contributions, therefore cannot be neglected. The results also showed that PT method is sufficient to obtain the most relevant terms, [ 2] and [ ], but there are limitations to compute the term [ 2 ], which is related to the system anharmonicities. The vibrational corrections by atom have a similar convergence trend to that exhibited by the related electronic contribution by atom as the number of atoms increases. The nonlinear optical processes IDRI, dc-SHG and dc-K were studied for the dynamic vibrational corrections. Dynamic results reflect static vibrational results. In particular, the frequencies of the modes that contribute most in the static limit are associated with the peaks of the second dynamic hyperpolarizability. |
publishDate |
2015 |
dc.date.accessioned.fl_str_mv |
2015-10-16T13:12:15Z |
dc.date.issued.fl_str_mv |
2015-03-25 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
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masterThesis |
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publishedVersion |
dc.identifier.citation.fl_str_mv |
FEITOZA, L. S. Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn. 2015. 63 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Física, 2015. |
dc.identifier.uri.fl_str_mv |
http://repositorio.bc.ufg.br/tede/handle/tede/4651 |
identifier_str_mv |
FEITOZA, L. S. Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn. 2015. 63 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Física, 2015. |
url |
http://repositorio.bc.ufg.br/tede/handle/tede/4651 |
dc.language.iso.fl_str_mv |
por |
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por |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ |
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openAccess |
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Universidade Federal de Goiás |
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UFG |
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Brasil |
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Instituto de Física - IF (RG) |
publisher.none.fl_str_mv |
Universidade Federal de Goiás |
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